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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

U.S. Department of Energy Competitiveness Improvement Project (CIP) 2024 Inverter Listing Awardee: Eocycle America Corporation

This fact sheet describes the 2024 Competitiveness Improvement Project (CIP) award received by Eocycle America Corporation for Inverter Listing. The U.S. Department of Energy's (DOE's) CIP awards cost-shared subcontracts and technical support to manufacturers of small and medium-sized wind turbines. Managed by NLR on behalf of DOE, CIP helps advance wind energy as a cost-effective, distributed generation technology option.

17 WIND ENERGY↗
DOE OSTI2020

Making Northway, Alaska Resilient and Sustainable Through Energy Efficiency and Solar Power

This project implemented energy efficiency measures and installed 6 kW solar arrays on three community buildings in Northway, Alaska, in a collaboration between the Department of Energy - Office of Indian Energy Policy and Programs, the Northway Village Council (NVC), the Tanana Chiefs Conference (TCC), and the Alaska Native Tribal Health Consortium (ANTHC). Northway is a small community in interior Alaska, close to the Canadian border, with high fuel and energy costs: $3.00 per gallon of diesel and $0.56 per kWh, respectively, in 2016, when the project began. The energy efficiency and solar power installation plans aligned with Northway’s long-term energy goals of increasing renewable energy and decreasing reliance on fossil fuels, per the Northway Community Energy Action Plan, the Alaska Interior Regional Energy Plan, and TCC Comprehensive Economic Development Strategy. The project focused on three buildings: (1) the community hall (and later office) building, (2) the washeteria building, and (3) the water/sewer garage. It included multiple directions for energy efficiency measures, such as installing LED lighting upgrades, programmable thermostats, vending machine energy misers, efficient pumps, and adding glycol loops at the water/sewer plant. Since the village has a high potential for solar energy, in order to increase resilience and decrease costs, solar systems were installed on three community buildings. Later, a battery was installed in the community hall to capture solar power produced but not used during the day, and allow the flexibility to use that power during evening and night, further decreasing the reliance on grid power for that building. Electricity savings realized by the village between 2011-2012 and 2018-2019 by improving energy efficiencies in the buildings and adding solar was 23%. This is despite the community hall doubling in size during the same time period. If that is taken into consideration (by adding community hall usage into the 2011-2012 usage one additional time), the energy savings from 2011-2012 to 2018-2019 was 37%.

14 SOLAR ENERGY↗
NASA NTRS2013

Development of Mini-Landers for Very Small Lunar Surface Payloads

Over the last 5 years, NASA has invested in development and risk-reduction activities for a new generation of planetary landers capable of carrying instruments and technology demonstrations to the lunar surface and other airless bodies. The Robotic Lunar Lander Development Project (RLLDP) is jointly implemented by NASA Marshall Space Flight Center (MSFC) and the Johns Hopkins University Applied Physics Laboratory (APL). The RLLDP team has produced mission architecture designs for multiple airless body missions to meet both science and human precursor mission needs. The mission architecture concept studies encompass small, medium, and large landers, with payloads from a few kilograms to over 1000 kg, to the Moon and other airless bodies. The payload and concept of operations for the U.S. contribution to the ILN was guided by an independent Science Definition Team, which required each node to operate for 6 years continuously, including through lunar eclipse periods, and to carry a seismometer, heatflow probe, retroreflector, and electromagnetic sounding instrument. Some configuration trades using penetrators, hard landers, and soft landers are discussed in [1, 2]; the preferred concept became soft-landing propulsive landers discussed in [3]. The landers were sized primairly according to their power systems: an ASRG lander configuration is estimated at 155 kg dry mass, which includes a payload suite estimated at 23 kg including payload accommodation and deployment; a solar array-battery (SAB) lander configuration is somewhat larger at 265 kg of dry mass including a 19 kg payload suite with payload accommodation

Cohen, B. A.↗
NASA NTRS2015

BILLIARDS: A Demonstration Mission for Hundred-Meter Class Near-Earth Asteroid Disruption

Collisions from near-Earth asteroids (NEAs) have the potential to cause widespread harm to life on Earth. The hypervelocity nature of these collisions means that a relatively small asteroid (about a quartermile in diameter) could cause a global disaster. Proposed strategies for deflecting or disrupting such a threatening asteroid include detonation of a nuclear explosive device (NED) in close proximity to the asteroid, as well as intercepting the asteroid with a hypervelocity kinetic impactor. NEDs allow for the delivery of large amounts of energy to a NEA for a given mass launched from the Earth, but have not yet been developed or tested for use in deep space. They also present safety and political complications, and therefore may only be used when absolutely necessary. Kinetic impactors require a relatively simple spacecraft compared to NEDs, but also deliver a much lower energy for a given launch mass. To date, no demonstration mission has been conducted for either case, and such a demonstration mission must be conducted prior to the need to utilize them during an actual scenario to ensure that an established, proven system is available for planetary defense when the need arises. One method that has been proposed to deliver a kinetic impactor with impact energy approaching that of an NED is the "billiard-ball" approach. This approach would involve capturing an asteroid approximately ten meters in diameter with a relatively small spacecraft (compared to the launch mass of an equivalent direct kinetic impactor), and redirecting it into the path of an Earth-threatening asteroid. This would cause an impact which would disrupt the Earth-threatening asteroid or deflect it from its Earth-crossing trajectory. The BILLIARDS Project seeks to perform a demonstration of this mission concept in order to establish a protocol that can be used in the event of an impending Earth/asteroid collision. In order to accomplish this objective, the mission must (1) rendezvous with a small (less than 10m), NEA (hereinafter "Alpha"), (2) maneuver Alpha to a collision with a approx. 100 m NEA (hereinafter "Beta"), and (3) produce a detectable deflection or disruption of Beta. In addition to these primary objectives, the BILLIARDS project will contribute to the scientific understanding of the physical properties and collision dynamics of asteroids, and provide opportunities for international collaboration.

Asteroid↗
NASA NTRS2021

Cislunar Autonomous Positioning System Technology Operations and Navigation Experiment (CAPSTONE) Mission

NASA has partnered with Advanced Space to develop and build the Cislunar Autonomous Positioning System Technology Operations and Navigation Experiment (CAPSTONE) mission which will serve as a pathfinder for Near Rectilinear Halo Orbit (NHRO) operations around the Moon. The NHRO, (Perilune = 3,200 km; Apolune = 70,000 km) will be the intended orbit for the NASA’s Artemis Gateway lunar orbital platform. The CAPSTONE mission will validate simulations and confirm operational planning for Gateway while also validating performance of navigation and station-keeping requirements for the Power and Propulsion Element. Thus, this mission will provide operational experience to NASA, commercial, and international missions for operations in a demanding orbital regime. The baseline for CAPSTONE is to fly a 12U cubesat developed, integrated, and tested by Tyvak Nanosatellite Systems carrying a payload communications system capable of cross-link ranging with the Lunar Reconnaissance Orbiter (LRO), a dedicated payload flight computer for software demonstration, and a camera. The launch, coordinated by NASA Launch Services Program, will be provided by a Rocket Lab launch vehicle utilizing their new Proton upper stage to deploy the CAPSTONE spacecraft into the lunar orbit. The CAPSTONE mission is targeting a launch no earlier than September 23, 2021. Upon launch, the spacecraft will traverse a highly efficient transfer taking approximately three months to enter a primary demonstration phase in an NRHO for six months followed by a twelve month technology enhancement operations phase. The CAPSTONE Project is lead by Advanced Space, LLC of Boulder Colorado. Spacecraft development and mission operations will be conducted by Tyvak Nanosatellite Systems of Irvine, California. Noted objectives for the CAPSTONE mission will be to demonstrate the accessibility of NHROs, validate key operational concepts in the NHRO environment, lay a foundation for commercial support of future lunar operations and accelerate the availability of peer-to-peer navigation capabilities provided by the Cislunar Autonomous Positioning System (CAPS). The CAPSTONE mission is funded through NASA's Small Spacecraft Technology Program (SSTP), which is one of several programs in NASA’s Space Technology Mission Directorate. SSTP is chartered to develop and demonstrate technologies to enhance and expand the capabilities of small spacecraft with a particular focus on enabling new mission architectures through the use of small spacecraft, expanding the reach of small spacecraft to new destinations, and augmenting future missions with supporting small spacecraft. The launch for the CAPSTONE Mission is provided by Human Exploration & Operations Missions Directorate Advanced Exploration Systems Division. Coordination and Acquisition of the Launch is managed by NASA’s Launch Services Program. The CAPSTONE Mission and project status will be presented.

CAPSTONE↗
NASA NTRS1975

Shock and vibration isolation mount for small electronic components

Mount includes metallic cup and support ring placed in mold fixture. Viscoelastic material is injected between these parts by means of large hypodermic needle. Circular projections on cup and ring extend into material and are kept in place without dependence on quality of adhesion between material and metal.

Dillon, R. F.↗
NASA NTRS2014

Virtualization - A Key Cost Saver in NASA Multi-Mission Ground System Architecture

With science team budgets being slashed, and a lack of adequate facilities for science payload teams to operate their instruments, there is a strong need for innovative new ground systems that are able to provide necessary levels of capability processing power, system availability and redundancy while maintaining a small footprint in terms of physical space, power utilization and cooling.The ground system architecture being presented is based off of heritage from several other projects currently in development or operations at Goddard, but was designed and built specifically to meet the needs of the Science and Planetary Operations Control Center (SPOCC) as a low-cost payload command, control, planning and analysis operations center. However, this SPOCC architecture was designed to be generic enough to be re-used partially or in whole by other labs and missions (since its inception that has already happened in several cases!)The SPOCC architecture leverages a highly available VMware-based virtualization cluster with shared SAS Direct-Attached Storage (DAS) to provide an extremely high-performing, low-power-utilization and small-footprint compute environment that provides Virtual Machine resources shared among the various tenant missions in the SPOCC. The storage is also expandable, allowing future missions to chain up to 7 additional 2U chassis of storage at an extremely competitive cost if they require additional archive or virtual machine storage space.The software architecture provides a fully-redundant GMSEC-based message bus architecture based on the ActiveMQ middleware to track all health and safety status within the SPOCC ground system. All virtual machines utilize the GMSEC system agents to report system host health over the GMSEC bus, and spacecraft payload health is monitored using the Hammers Integrated Test and Operations System (ITOS) Galaxy Telemetry and Command (TC) system, which performs near-real-time limit checking and data processing on the downlinked data stream and injects messages into the GMSEC bus that are monitored to automatically page the on-call operator or Systems Administrator (SA) when an off-nominal condition is detected. This architecture, like the LTSP thin clients, are shared across all tenant missions.Other required IT security controls are implemented at the ground system level, including physical access controls, logical system-level authentication authorization management, auditing and reporting, network management and a NIST 800-53 FISMA-Moderate IT Security plan Risk Assessment Contingency Plan, helping multiple missions share the cost of compliance with agency-mandated directives.The SPOCC architecture provides science payload control centers and backup mission operations centers with a cost-effective, standardized approach to virtualizing and monitoring resources that were traditionally multiple racks full of physical machines. The increased agility in deploying new virtual systems and thin client workstations can provide significant savings in personnel costs for maintaining the ground system. The cost savings in procurement, power, rack footprint and cooling as well as the shared multi-mission design greatly reduces upfront cost for missions moving into the facility. Overall, the authors hope that this architecture will become a model for how future NASA operations centers are constructed!

Ground System Architecture↗
DOE OSTI2021

Undersizing of aged African biomass burning aerosol by an ultra-high-sensitivity aerosol spectrometer

The ultra-high-sensitivity aerosol spectrometer (UHSAS) differs from most other optical particle spectrometers by using a high-power infrared (IR) laser to detect small particles and reduce the sizing ambiguity due to the non-monotonicity of scattering with particle size. During the NASA ORACLES project (ObseRvations of Aerosols above CLouds and their intEractionS) over the southeast Atlantic Ocean, the UHSAS clearly undersized particles in the biomass burning plume extending from southern Africa. Since the horizontal and vertical extent of the plume was vast, the NASA P-3B research aircraft often flew through a fairly uniform biomass burning plume for periods exceeding 30 min, sufficient time to explore the details of the UHSAS response by selecting single particle sizes with a differential mobility analyzer (DMA) and passing them to the UHSAS. This was essentially an in-flight calibration of the UHSAS using the particles of interest. Two modes of responses appeared. Most particles were undersized by moderate amounts, ranging from not at all for 70 nm aerosols to 15 % for 280 nm particles. Mie scattering calculations show that composition-dependent refractive index of the particles cannot explain the pattern. Heating of brown carbon or tarballs in the beam causing evaporation and shrinking of the particles is the most plausible explanation, though mis-sizing due to non-sphericity cannot be ruled out. A small fraction (10 %–30 %) of the particles were undersized by 25 % to 35 %. Those were apparently the particles containing refractory black carbon. Laboratory calibrations confirm that black carbon is drastically undersized by the UHSAS, because particles heat to their vaporization point and shrink. A simple empirical correction equation was implemented that dramatically improves agreement with DMA distributions between 100 and 500 nm. It raised the median particle diameter by 18 nm, from 163 to 181 nm, during the August 2017 deployment and by smaller amounts during deployments with less intense pollution. Calculated scattering from UHSAS size distributions increased by about 130 %, dramatically improving agreement with scattering measured by nephelometers. The correction is only valid in polluted instances; clean marine boundary layer and free troposphere aerosols behaved more like the calibration spheres. We were unable to directly test the correction between 500 and 1000 nm, though aerodynamic particle sizer (APS) data appear to show that the correction is poor at the largest diameters, which is no surprise as the composition of those particles is likely to be quite different than that of the accumulation mode. This adds to the evidence that UHSAS data must be treated cautiously whenever the aerosol may absorb infrared light. Similar corrections may be required whenever brown carbon aerosol is present.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2009

Ares I-X Roll Control System Development

Project Managers often face challenging technical, schedule and budget issues. This presentation will explore how the Ares I-X Roll Control System Integrated Product Team (IPT) mitigated challenges such as concurrent engineering requirements and environments and evolving program processes, while successfully managing an aggressive project schedule and tight budget. IPT challenges also included communications and negotiations among inter- and intra-government agencies, including the US Air Force, NASA/MSFC Propulsion Engineering, LaRC, GRC, KSC, WSTF, and the Constellation Program. In order to successfully meet these challenges it was essential that the IPT define those items that most affected the schedule critical path, define early mitigation strategies to reduce technical, schedule, and budget risks, and maintain the end-product focus of an "unmanned test flight" context for the flight hardware. The makeup of the IPT and how it would function were also important considerations. The IPT consisted of NASA/MSFC (project management, engineering, and safety/quality) and contractors (Teledyne Brown Engineering and Pratt and Whitney Rocketdyne, who supplied heritage hardware experience). The early decision to have a small focused IPT working "badgelessly" across functional lines to eliminate functional stove-piping allowed for many more tasks to be done by fewer people. It also enhanced a sense of ownership of the products, while still being able to revert back to traditional roles in order to provide the required technical independence in design reviews and verification closures. This presentation will highlight several prominent issues and discuss how they were mitigated and the resulting Lessons Learned that might benefit other projects.

Unger, Ronald J.↗
DOE OSTI2024

CalWave's xWave Design for PacWave (Final Technical Report)

CalWave Inc. (CalWave) is developing a wave energy converter (WEC) technology that can generate electricity from ocean waves. CalWave’s design offers a unique approach to wave energy conversion that operates fully submerged and can actively adjust the wave excitation. This capability gives the architecture enhanced survivability in ocean storms without adding significant costs. Prior to this project, CalWave had completed a demonstration of a fully functional WEC system in an open ocean demonstration at nominal 1:5 scale under FOA 1663. The goal of this project was the detailed design, following relevant standards and industry best-practices, of a variant of the xWave WEC technology that can safely and efficiently operate at the DOE’s PacWave South test site for a targeted deployment of up two years. The WEC design and associated review processes proceeded in two distinct project phases: a ‘Preliminary’ and a ‘Final’ design phase. The first phase of the project consisted of the systematic design of the WEC’s key features with regards to appropriate IEC standards. The work resulted in a preliminary design of the xWave hull including structural and Power Take-Off (PTO) load estimates, as well as performance estimates for all ocean conditions the WEC would operate in at PacWave South. Following the first open-water demonstration of CalWave’s small-scale “x1” device under FOA 1663, lessons learned were fed directly into a comprehensive review of the xWave design in the second design phase of this FOA project. CalWave’s work was supported by Sandia National Lab (SNL) and the National Renewable Energy Lab (NREL) on the holistic WEC design, and detailed feedback from specialized partners on hull design, mooring and anchoring specification, and electrical grid interconnection. Optimization of the WEC system was performed using a novel numerical optimization tool developed by Sandia and optimization trends were confirmed via an experimental model scale tank test campaign. Performance estimates for PacWave and a detailed xWave design including integration of all relevant system components were concluded. The mooring design was also concluded in the Final design phase using the most up to date sea floor characterization (CPT) data.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

Evaluation of the Radioactive Material Released in the Harborview Research and Training Building and Some Implications for Emergency Response

On 2 May 2019, during the 137 Cs source recovery operation, a source capsule in a research irradiator containing approximately 77.1 TBq was breached. Based on a geometric reconstruction analysis of the damage to the capsule, approximately 46.3 GBq (0.04%) was impacted by the chop saw (grinder) inside a mobile hot cell on the loading dock at the University of Washington Harborview Research and Training (HRT) Building. A very small fraction of the material impacted, less than 1%, was released from the mobile hot cell and then to the rest of the HRT Building. The objectives of this project were to assess the accidental release of 137 CsCl and its implications related to emergency response methods and the ramifications of 137 CsCl transport. The phenomenology of this event was also compared with past alkali halide dispersal events. The vast number of measurements and samples collected by the remediation contractors, the Department of Energy’s Nuclear Emergency Support Team, and the small number of retrospective samples collected by the authors informed the analysis. The techniques included (1) autoradiography and electron microscopy of samples collected from the HRT Building and the irradiator, (2) 3D visualization of deposition on surfaces and within the ventilation system, and (3) a study of the damage to the source capsule to evaluate the Cs particle size and particle composition due to the grinding accident. Subsequently, the cesium contaminant transport through the numerous pathways in the building was reconstructed to assess the deposition on surfaces as a function of particle size. Furthermore, the implications for emergency response are relevant to data quality and management. A Data Quality Objective guides data collection methods so that they have appropriate accuracy and precision for the intended application. Recommendations were made with respect to the sample collection protocols and archiving of samples.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2024

Evaluation of the Radioactive Material Release in the Harborview Research and Training Building and Implications for Emergency Response

On May 2, 2019, during the 137 Cs source recovery operation, a source capsule in a research irradiator containing approximately 77.1 TBq was breached. Based on a geometric reconstruction analysis of the damage to the capsule, approximately 46.3 GBq (0.04%) was impacted by the chop saw (grinder) inside a Mobile Hot Cell (MHC) on the loading dock at the University of Washington Harborview Research and Training (HRT) Building. A very small fraction of the material impacted, less than 1%) was released from the Mobile Hot Cell and then to the rest of the HRT Building. The objectives of this project were to assess the accidental release of 137 CsCl and its implications related to emergency response methods and the ramifications of 137 CsCl transport. The phenomenology of this event was also compared with past alkali halide dispersal events. The vast number of measurements and samples collected by the remediation contractors, the Department of Energy's Nuclear Emergency Support Team, and the small number of retrospective samples collected by the authors informed the analysis. The techniques included (1) autoradiography and electron microscopy of samples collected from the HRT Building and the irradiator, (2) 3D visualization of deposition on surfaces and within the ventilation system, and (3) a study of the damage to the source capsule to evaluate the Cs particle size and particle composition due to the grinding accident. Subsequently, the cesium contaminant transport through the numerous pathways in the building was reconstructed to assess the deposition on surfaces as a function of particle size. The implications for emergency response are relevant to data quality and management. A Data Quality Objective (DQO) guides data collection methods so that they have appropriate accuracy and precision for the intended application. Recommendations were made with respect to the sample collection protocols and sample archival.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1998

The development of spaceflight experiments with Arabidopsis as a model system in gravitropism studies

Experiments with Arabidopsis have been developed for spaceflight studies in the European Space Agency's Biorack module. The Biorack is a multiuser facility that is flown on the United States Space Shuttle and serves as a small laboratory for studying cell and developmental biology in unicells, plants, and small invertebrates. The purpose of our spaceflight research was to investigate the starch-statolith model for gravity perception by studying wild-type (WT) and three starch-deficient mutants of Arabidopsis. Since spaceflight opportunities for biological experimentation are scarce, the extensive ground-based testing described in this paper is needed to ensure the success of a flight project. Therefore, the specific aims of our ground-based research were: (1) to modify the internal configuration of the flight hardware, which originally was designed for large lentil seeds, to accommodate small Arabidopsis seeds; (2) to maximize seed germination in the hardware; and (3) to develop favorable conditions in flight hardware for the growth and gravitropism of seedlings. The hardware has been modified, and growth conditions for Arabidopsis have been optimized. These experiments were successfully flown on two Space Shuttle missions in 1997.

STS-84 Shuttle Project↗
NASA NTRS2004

A Recipe for Streamlining Mission Management

This paper describes a project's design and implementation for streamlining mission management with knowledge capture processes across multiple organizations of a NASA directorate. Thc project's focus is on standardizing processes and reports; enabling secure information access and case of maintenance; automating and tracking appropriate workflow rules through process mapping; and infusing new technologies. This paper will describe a small team's experiences using XML technologies through an enhanced vendor suite of applications integrated on Windows-based platforms called the Wallops Integrated Scheduling and Document Management System (WISDMS). This paper describes our results using this system in a variety of endeavors, including providing range project scheduling and resource management for a Range and Mission Management Office; implementing an automated Customer Feedback system for a directorate; streamlining mission status reporting across a directorate; and initiating a document management, configuration management and portal access system for a Range Safety Office's programs. The end result is a reduction of the knowledge gap through better integration and distribution of information, improved process performance, automated metric gathering, and quicker identification of problem areas and issues. However, the real proof of the pudding comes through overcoming the user's reluctance to replace familiar, seasoned processes with new technology ingredients blended with automated procedures in an untested recipe. This paper shares some of the team's observations that led to better implementation techniques, as well as an IS0 9001 Best Practices citation. This project has provided a unique opportunity to advance NASA's competency in new technologies, as well as to strategically implement them within an organizational structure, while wetting the appetite for continued improvements in mission management.

Mitchell, Andrew E.↗
NASA NTRS1996

The Application of Remote Sensing Data to GIS Studies of Land Use, Land Cover, and Vegetation Mapping in the State of Hawaii

A land cover-vegetation map with a base classification system for remote sensing use in a tropical island environment was produced of the island of Hawaii for the State of Hawaii to evaluate whether or not useful land cover information can be derived from Landsat TM data. In addition, an island-wide change detection mosaic combining a previously created 1977 MSS land classification with the TM-based classification was produced. In order to reach the goal of transferring remote sensing technology to State of Hawaii personnel, a pilot project was conducted while training State of Hawaii personnel in remote sensing technology and classification systems. Spectral characteristics of young island land cover types were compared to determine if there are differences in vegetation types on lava, vegetation types on soils, and barren lava from soils, and if they can be detected remotely, based on differences in pigments detecting plant physiognomic type, health, stress at senescence, heat, moisture level, and biomass. Geographic information systems (GIS) and global positioning systems (GPS) were used to assist in image rectification and classification. GIS was also used to produce large-format color output maps. An interactive GIS program was written to provide on-line access to scanned photos taken at field sites. The pilot project found Landsat TM to be a credible source of land cover information for geologically young islands, and TM data bands are effective in detecting spectral characteristics of different land cover types through remote sensing. Large agriculture field patterns were resolved and mapped successfully from wildland vegetation, but small agriculture field patterns were not. Additional processing was required to work with the four TM scenes from two separate orbits which span three years, including El Nino and drought dates. Results of the project emphasized the need for further land cover and land use processing and research. Change in vegetation composition was noted in the change detection image.

Hogan, Christine A.↗
DOE OSTI2025

Projector‐Based Quantum Embedding Study of Iron Complexes

Projection‐based embedding theory (PBET) is used to calculate and assess the challenging spin‐crossover energies for a selection of small Fe‐containing systems by embedding the metal center into the frozen potential of the ligands. MP2, CCSD, and CCSD(T) are embedded in potentials from the SCAN and r 2 SCAN functionals and compared with the canonical values for the constituent methods and previously reported reference values. Considering the PBET calculations as a correction for the underlying DFT, the embedding calculations are able to provided improvement for most cases. In some cases, the PBET methods are able to compensate for limitations in the wave function methods and produce results similar to more rigorous calculations from the literature. For the systems with spin‐crossover energies near zero, the current methodology fails to provide consistent improvement. In conclusion, the isolated recalculation of the electronic structure around the metal center when embedded into a DFT treatment of the ligand field shows promise as a pragmatic and lower cost treatment compared to the canonical treatment of the whole system of the difficult class of spin‐crossover complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗