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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

The ACCP Inclined Orbit Project: Enabling New and Synergistic Aerosol Remote Sensing Inversions

Atmospheric aerosols have high spatiotemporal variations due to their diverse sources including windblown dust, wildfires, volcanic eruptions, and anthropogenic emissions. These aerosols also have strong diurnal emission characteristics that influence long-range transport, air quality, Earth’s radiation budget, biogeochemical cycles, and weather forecasting. While current sensors can measure the steady-state of global 3D cloud and aerosol properties, we lack the observational datasets to discover the diurnal variability of aerosols, even at seasonal and regional scales, because these missions utilize sun synchronous orbits. An Aerosols and Clouds, Convection and Precipitation (ACCP) observing system has been established as part of NASA’s new Earth System Observatory (ESO) to fulfill the science needs presented in the 2017 Earth Science Decadal Survey. The selected ACCP architecture encompasses sensors in two orbit planes, one of which utilizes an inclined orbit (nominally ~55 degrees at a 407 km altitude) to advance our understanding of aerosol and cloud properties and target the dynamics of the cloud and aerosol processes on sub-daily time scales. The anticipated instrumentation suite for the ACCP Inclined Orbit Project is a Stereo Camera System, Polarimeter, Microwave Radiometer, Two-Frequency Radar, and Backscatter Lidar. The polarimeter is expected to have multiple wavelength bands and viewing angles to enable accurate retrievals of aerosol microphysical and optical properties. The backscatter lidar will provide vertical profiles of attenuated backscatter and depolarization ratio at two wavelengths, with better daytime signal-to-noise ratio than previous space-based lidar systems to improve aerosol detection/typing and estimates of aerosol optical properties. The stereo camera system, while designed primarily for clouds, will also provide aerosol plume heights and air motions at the plume heights. This invited presentation will provide (1) an overview of the ACCP Inclined Orbit Project, (2) a description of the new sensor capabilities and orbital characteristics, and (3) a preview of the potential for new synergistic aerosol inversion techniques.

John E Yorks↗
NASA NTRS2021

Ten Years of SNPP VIIRS Reflective Solar Bands On-Orbit Calibration and Performance

The Visible Infrared Imaging Radiometer Suite (VIIRS) onboard the Suomi National Polar-orbiting Partnership (SNPP) has successfully operated on-orbit for nearly ten years since its launch in October 2011, continuously making global observations and improving studies of changes in the Earth’s climate and environment. VIIRS has 22 spectral bands, among which 14 are reflective solar bands (RSBs) covering a spectral range from 0.41 to 2.25 μm. The SNPP VIIRS RSBs are primarily calibrated by the onboard solar diffuser (SD), with its on-orbit degradation tracked by an onboard SD stability monitor (SDSM). The near-monthly scheduled lunar observations, together with the sensor responses over stable ground targets, have contributed to the sensor’s mission-long on-orbit calibration and characterization. Numerous improvements have been made in the RSB calibration methodology since SNPP VIIRS was launched, and the RSB calibration has reached a mature stage after almost ten years of on-orbit operation. SNPP is a joint NASA/NOAA mission and there are two teams, the NASA VIIRS Calibration Support Team (VCST) and the NOAA VIIRS Sensor Data Record Team, which are dedicated to SNPP VIIRS on-orbit calibration. In this paper, we focus on the calibration performed by the NASA VCST. The SNPP VIIRS RSB calibration methodologies used to produce the calibration coefficient look up tables for the latest NASA Level 1B Collection 2 products are reviewed and the calibration improvements incorporated in this collection are described. Recent calibration changes include the removal of image striping caused by non-uniform degradation of the SD, improvements to the method for combining lunar and SD data, mitigation of the effects due a recent anomaly in the SD measurements, estimation of the SD degradation beyond 935 nm, and fitting strategy improvements for look-up table delivery. Overall, the SNPP VIIRS RSBs have performed well since its launch and continue to meet design specifications.

SNPP↗
NASA NTRS2022

Updated Orbital Monitoring and Dynamical Masses for Nearby M-dwarf Binaries

Young M-type binaries are particularly useful for precise isochronal dating by taking advantage of their extended pre-main sequence evolution. Orbital monitoring of these low-mass objects becomes essential in constraining their fundamental properties, as dynamical masses can be extracted from their Keplerian motion. Here, we present the combined efforts of the AstraLux Large Multiplicity Survey, together with a filler sub-programme from the SpHere INfrared Exoplanet (SHINE) project and previously unpublished data from the FastCam lucky imaging camera at the Nordical Optical Telescope (NOT) and the NaCo instrument at the Very Large Telescope (VLT). Building on previous work, we use archival and new astrometric data to constrain orbital parameters for 20 M-type binaries. We identify that eight of the binaries have strong Bayesian probabilities and belong to known young moving groups (YMGs). We provide a first attempt at constraining orbital parameters for 14 of the binaries in our sample, with the remaining six having previously fitted orbits for which we provide additional astrometric data and updated Gaia parallaxes. The substantial orbital information built up here for four of the binaries allows for direct comparison between individual dynamical masses and theoretical masses from stellar evolutionary model isochrones, with an additional three binary systems with tentative individual dynamical mass estimates likely to be improved in the near future. We attained an overall agreement between the dynamical masses and the theoretical masses from the isochrones based on the assumed YMG age of the respective binary pair. The two systems with the best orbital constrains for which we obtained individual dynamical masses, J0728 and J2317, display higher dynamical masses than predicted by evolutionary models.

Astrometry / binaries↗
NASA NTRSDate not supplied

An Overview of Ground-Based Radar and Optical Measurements Utilized By the Nasa Orbital Debris Program Office

For over 30 years, the NASA Orbital Debris Program Office (ODPO) has led the characterization of orbital debris (OD) too small to be tracked by the U.S. Space Surveillance Network (SSN), yet which may pose the greatest threat to human spaceflight and robotic missions. Measurements from specialized sensors, including ground-based radars and telescopes capable of detecting smaller objects, provide the foundation for developing statistical models to describe the current state and future evolution of the OD environment from low Earth orbit (LEO) to geosynchronous Earth orbit (GEO). Since 1990, the ODPO has partnered with the U.S. Department of Defense and the Massachusetts Institute of Technology Lincoln Laboratory (MIT/LL) to collect data using the Haystack Ultrawideband Satellite Imaging Radar (HUSIR) – formerly Haystack – to characterize OD in LEO with a sensitivity of approximately 5 mm at 1000 km altitude. In addition, since 1993, the Goldstone Orbital Debris Radar, operated by NASA’s Jet Propulsion Laboratory, has provided data on OD as small as approximately 2-3 mm for altitudes below 1000 km, some of the most sensitive ground-based measurements achievable at these altitudes. Recently, collaborations with the 18 th Space Control Squadron of the U.S. Space Force have also provided the ODPO with special datasets from the Space Fence to extend coverage below the historical SSN limit of 10 cm and to characterize individual breakup events in LEO. For GEO altitudes, the Eugene Stansbery Meter Class Autonomous Telescope (ES-MCAT), a joint NASA-Air Force Research Laboratory project that reached full operational capability in 2021, collects data on debris smaller than 1 m and provides coverage of debris in historically under-sampled high-altitude orbital regimes. This paper summarizes the radar and optical sensors utilized by the ODPO, their unique capabilities, and recent datasets and applications for statistical sampling of the dynamic OD environment.

Alyssa Manis↗
NASA NTRSDate not supplied

An Overview of Ground-Based Radar and Optical Measurements Utilized By the Nasa Orbital Debris Program Office

For over 30 years, the NASA Orbital Debris Program Office (ODPO) has led the characterization of orbital debris (OD) too small to be tracked by the U.S. Space Surveillance Network (SSN), yet which may pose the greatest threat to human spaceflight and robotic missions. Measurements from specialized sensors, including ground-based radars and telescopes capable of detecting smaller objects, provide the foundation for developing statistical models to describe the current state and future evolution of the OD environment from low Earth orbit (LEO) to geosynchronous Earth orbit (GEO). Since 1990, the ODPO has partnered with the U.S. Department of Defense and the Massachusetts Institute of Technology Lincoln Laboratory (MIT/LL) to collect data using the Haystack Ultrawideband Satellite Imaging Radar (HUSIR) – formerly Haystack – to characterize OD in LEO with a sensitivity of approximately 5 mm at 1000 km altitude. In addition, since 1993, the Goldstone Orbital Debris Radar, operated by NASA’s Jet Propulsion Laboratory, has provided data on OD as small as approximately 2-3 mm for altitudes below 1000 km, some of the most sensitive ground-based measurements achievable at these altitudes. Recently, collaborations with the 18 th Space Control Squadron of the U.S. Space Force have also provided the ODPO with special datasets from the Space Fence to extend coverage below the historical SSN limit of 10 cm and to characterize individual breakup events in LEO. For GEO altitudes, the Eugene Stansbery Meter Class Autonomous Telescope (ES-MCAT), a joint NASA-Air Force Research Laboratory project that reached full operational capability in 2021, collects data on debris smaller than 1 m and provides coverage of debris in historically under-sampled high-altitude orbital regimes. This paper summarizes the radar and optical sensors utilized by the ODPO, their unique capabilities, and recent datasets and applications for statistical sampling of the dynamic OD environment.

Alyssa Manis↗
NASA NTRS2023

NASA Orbital Debris Engineering Model ORDEM 3.2 – Software User Guide

This National Aeronautics and Space Administration (NASA) Orbital Debris Engineering Model (ORDEM) 3.2 Software User Guide accompanies delivery of the latest upgraded version of the model, ORDEM 3.2. The user guide also provides a top-level program description and a list of capabilities. It includes descriptions of runtime error and information codes, input/output file formats, runtimes for different orbit configurations, and how to use uncertainty files. ORDEM 3.2 supersedes the previous NASA Orbital Debris Program Office (ODPO) models – ORDEM 3.0 (Stansbery, et al. 2014) and ORDEM2000 (Liou, et al. 2002). The availability of new sensor and in situ data, re-analysis of older data, and development of new analytical techniques has enabled the construction of this more comprehensive and sophisticated model. An upgraded graphical user interface (GUI) is integrated with the software. This upgraded GUI uses project-oriented organization and provides the user with graphical representations of numerous output data products. For example, these range from the conventional flux vs. average debris size (or altitude bin) for chosen analysis orbits (or views) to the more complex color-contoured, two-dimensional (2-D) directional flux diagrams in local spacecraft elevation and azimuth. The current model, ORDEM 3.2, supports spacecraft as well as telescope/radar project assessments. ORDEM 3.2 contains updated debris populations covering low Earth orbit (LEO, up to 2000 km altitude) to geosynchronous orbit (GEO, up to 40,000 km altitude) and can assess debris calculations up to year 2050, extending coverage past the previous limit of 2035 in ORDEM 3.0. Although populations differ from its predecessor, ORDEM 3.2 is functionally the same as ORDEM 3.0 and can support ORDEM 3.0 projects through backward compatibility.

Andrew Vavrin↗
NASA NTRS2023

Impact of Satellite Orbit Drift on Modis Earth Scene Observations Used in Calibration of the Reflective Solar Bands

After more than 20 years in orbit, NASA’s Terra and Aqua satellites have both started drifting away from their historically maintained orbits. The MODIS instruments on Terra and Aqua continue to collect valuable Earth observation data, but the changing orbits present a challenge for maintaining accurate calibration. The MODIS reflective solar bands (RSB), spanning the wavelength range from 412 nm to 2130 nm, are calibrated on orbit using a combination of regular data collections from an on-board solar diffuser, the Moon, and pseudo-invariant Earth scenes. Starting in the Collection 6 Level 1B (L1B) data products, the RSB calibration began using data from desert targets for a few of the visible bands to better track changes in the response versus scan angle that could not be captured by the on-board calibration. The use of Earth scene data has been extended recently for Terra MODIS calibration in Collection 6.1 (C6.1) and the upcoming Collection 7 (C7) L1B to also include data from ocean scenes and deep convective clouds (DCC). Drifts in both the orbit inclination and ground track of Terra and Aqua lead to changes in the solar illumination angles and satellite view angles of the Earth scenes. We discuss how these orbital changes impact the desert and DCC targets used for MODIS RSB calibration and present the accompanying changes made to our C6.1 and C7 calibration algorithms. We also discuss remaining future challenges, such as better characterization of bi-directional reflectance distribution functions, and possible alternative calibration strategies.

MODIS↗
NASA NTRS2024

The NASA Orbital Debris Program Office - In Service of Space Safety

Since the NASA Orbital Debris Program Office’s (ODPO) founding in 1979 at the Johnson Space Center in Houston, Texas, it has been at the forefront of orbital debris research, modeling, and policy development. The ODPO has worked in collaboration with NASA and other U.S. government missions since the 1980s to mitigate the growth of the orbital debris environment and protect the population of the Earth. Two main products from the ODPO, the Orbital Debris Engineering Model (ORDEM) and the Debris Assessment Software (DAS), are frequently among the top three most-downloaded software packages from the NASA Software Catalog. These products are provided free of charge to the public in furtherance of the goal to ensure that new space missions, in compliance with NASA’s orbital debris mitigation requirements, are developed, operated, and disposed of responsibly. In addition to these external-facing software tools, the ODPO maintains high-fidelity internal tools for reentry simulation (the Object Reentry Survival Analysis Tool, ORSAT), short-term risk assessment for robotic and human spaceflight missions (the Satellite Breakup Risk Assessment Module, SBRAM), among others. Using data from the ORDEM model, as well as using the Meteoroid Environment Model (MEM) developed by the Meteoroid Environment Office (MEO) at NASA’s Marshall Space Flight Center, the Hypervelocity Impact Technology (HVIT) team uses the BUMPER code to assess penetration risk to space vehicles in Earth orbit and beyond. This paper will discuss the services that the ODPO and HVIT provide, from mission concept development through end-of-mission, for NASA-related and commercial missions.

Chris Ostrom↗
NASA NTRS2024

NASA Orbital Debris Radar Measurements by the Haystack Ultra-wideband Satellite Imaging Radar (HUSIR)

For many years, the NASA Orbital Debris Program Office (ODPO) has partnered with the U.S. Department of Defense and the Massachusetts Institute of Technology Lincoln Laboratory (MIT/LL) to collect data on the orbital debris environment using the Haystack radar. These measurements are used to characterize the small debris environment in low Earth orbit (LEO), down to a noise-limited size of approximately 5 mm—depending on altitude. The Haystack radar operated by MIT/LL underwent upgrades starting in May 2010, with operations resuming in 2014 as the Haystack Ultra-wideband Satellite Imaging Radar (HUSIR). HUSIR is the primary source of data used by the ODPO to statistically sample orbital debris in the 5-mm to 10-cm size regime in LEO and is a key source of data to build and validate the NASA Orbital Debris Engineering Model. In this presentation, we will present recent HUSIR results and show how NASA uses them to understand the orbital debris environment.

Mark Matney↗
NASA NTRS2024

A Survey of Modeling Activities by NASA’s Orbital Debris Program Office

NASA’s Orbital Debris Program Office (ODPO) develops and maintains a number of modeling tools to analyze and simulate the orbital debris environment. One of the most important products produced by the NASA ODPO is the Orbital Debris Engineering Model (ORDEM). This model can be used by satellite designers and operators to design missions for better protection against the debris environment. The ODPO is currently working on the next generation, designated ORDEM 4.0. ORDEM 4.0 will include many known features from previous models, such as the ability to input a spacecraft orbit and time and the ability to compute the flux as a function of debris size, impact speed, impact direction, and debris material densities, as well as uncertainty information on the flux. A new addition will be a parameterized debris shape model based on laboratory hypervelocity impact tests, including DebriSat. ORDEM is primarily based on dedicated debris measurements, such as by the Haystack Ultrawideband Satellite Imaging Radar (HUSIR), NASA’s Goldstone radar, and observations of geosynchronous orbits (GEO) using the Eugene Stansbery-Meter Class Autonomous Telescope (ES-MCAT). In addition to ORDEM, the ODPO also maintains other models, such as the LEO-to-GEO Environment Debris (LEGEND) model for studies of long-term evolution of Earth’s debris environment, with the ability to study various mitigation and remediation strategies. Another model, the Satellite Breakup Risk Assessment Model (SBRAM), is used to analyze how satellite breakups may affect critical space missions (such as the ISS) on short notice. In addition to these models, the ODPO maintains other secondary models used to model satellite explosions and collisions, analyze radar, optical, and in situ data, and to model such things as solar activity and orbit evolution. In this presentation, a survey of these models will be presented, showing how the different models are used together to create a comprehensive picture of Earth’s debris environment.

Mark Matney↗
DOE OSTI2023

The importance of correlation in the molecular orbital picture

The molecular orbital picture plays a fundamental role in analyzing and interpreting the electronic structure of atoms and molecules. Evaluation of molecular orbitals obtained from the Hartree–Fock method and other one-electron Hamiltonian models is routine for quantum-chemical studies. Although these analyses have proven to be useful for identifying different patterns in electronic structure and reactivity, in many cases, the chosen set of orbitals do not incorporate many of the fundamental electron correlation effects needed to accurately describe the atom or molecule under study. This work addresses the question of whether or not the inclusion of electron correlation is essential for the orbital picture by contrasting the differences between canonical Hartree–Fock orbitals and the correlated, normalized Dyson orbitals.

Hernandez Corzo, Hector↗
NASA NTRS2014

James Webb Space Telescope Orbit Determination Analysis

The James Webb Space Telescope (JWST) is designed to study and answer fundamental astrophysical questions from an orbit about the Sun-Earth/Moon L2 libration point, 1.5 million km away from Earth. This paper describes the results of an orbit determination (OD) analysis of the JWST mission emphasizing the challenges specific to this mission in various mission phases. Three mid-course correction (MCC) maneuvers during launch and early orbit phase and transfer orbit phase are required for the spacecraft to reach L2. These three MCC maneuvers are MCC-1a at Launch+12 hours, MCC-1b at L+2.5 days and MCC-2 at L+30 days. Accurate OD solutions are needed to support MCC maneuver planning. A preliminary analysis shows that OD performance with the given assumptions is adequate to support MCC maneuver planning. During the nominal science operations phase, the mission requires better than 2 cm/sec velocity estimation performance to support stationkeeping maneuver planning. The major challenge to accurate JWST OD during the nominal science phase results from the unusually large solar radiation pressure force acting on the huge sunshield. Other challenges are stationkeeping maneuvers at 21-day intervals to keep JWST in orbit around L2, frequent attitude reorientations to align the JWST telescope with its targets and frequent maneuvers to unload momentum accumulated in the reaction wheels. Monte Carlo analysis shows that the proposed OD approach can produce solutions that meet the mission requirements.

Libration Point Orbit↗
NASA NTRS2014

James Webb Space Telescope Orbit Determination Analysis

The James Webb Space Telescope (JWST) is designed to study and answer fundamental astrophysical questions from an orbit about the Sun-EarthMoon L2 libration point, 1.5 million km away from Earth. Three mid-course correction (MCC) maneuvers during launch and early orbit phase and transfer orbit phase are required for the spacecraft to reach L2. These three MCC maneuvers are MCC-1a at Launch+12 hours, MCC-1b at L+2.5 days and MCC-2 at L+30 days. Accurate orbit determination (OD) solutions are needed to support MCC maneuver planning. A preliminary analysis shows that OD performance with the given assumptions is adequate to support MCC maneuver planning. During the nominal science operations phase, the mission requires better than 2 cmsec velocity estimation performance to support stationkeeping maneuver planning. The major challenge to accurate JWST OD during the nominal science phase results from the unusually large solar radiation pressure force acting on the huge sunshield. Other challenges are stationkeeping maneuvers at 21-day intervals to keep JWST in orbit around L2, frequent attitude reorientations to align the JWST telescope with its targets and frequent maneuvers to unload momentum accumulated in the reaction wheels. Monte Carlo analysis shows that the proposed OD approach can produce solutions that meet the mission requirements.

James Webb Space Telescope↗
NASA NTRS2013

Characteristics of Quasi-Terminator Orbits Near Primitive Bodies

Quasi-terminator orbits are introduced as a class of quasi-periodic trajectories in the solar radiation pressure (SRP) perturbed Hill dynamics. These orbits offer significant displacements along the Sun-direction without the need for station-keeping maneuvers. Thus, quasi-terminator orbits have application to primitive-body missions, where a variety of observation geometries relative to the Sun (or other directions) can be achieved. This paper describes the characteristics of these orbits as a function of normalized SRP strength and invariant torus frequency ratio and presents a discussion of mission design considerations for a global surface mapping orbit design.

orbital motions↗
DOE OSTI2024

Evolution of the nuclear spin-orbit splitting explored via the 32 Si( d,p ) 33 Si reaction using SOLARIS

The spin-orbit splitting between neutron 1p orbitals at 33 Si has been deduced using the single-neutron-adding (d,p) reaction in inverse kinematics with a beam of 32 Si, a long-lived radioisotope. Reaction products were analyzed by the newly implemented SOLARIS spectrometer at the reaccelerated-beam facility at the National Superconducting Cyclotron Laboratory. The measurements show reasonable agreement with shell-model calculations that incorporate modern cross-shell interactions, but they contradict the prediction of proton density depletion based on relativistic mean-field theory. The evolution of the neutron 1p-shell orbitals is systematically studied using the present and existing data in the isotonic chains of N = 17, 19, and 21. In each case, a smooth decrease in the separation of the 1p 3/2 - 1p 1/2 orbitals is seen as the respective p-orbitals approach zero binding, suggesting that the finite nuclear potential strongly influences the evolution of nuclear structure in this region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Uncovering an Interfacial Band Resulting from Orbital Hybridization in Nickelate Heterostructures

The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety of tunable functionalities. In this study, we conducted an extensive investigation of the optical and electronic properties of epitaxial NdNiO 3 thin films grown on a series of single crystal substrates. Unlike films synthesized on other substrates, NdNiO 3 on SrTiO 3 (NNO/STO) gives rise to a unique band structure which features an additional unoccupied band situated above the Fermi level. Our comprehensive investigation, which incorporated a wide array of experimental techniques and density functional theory calculations, revealed that the emergence of the interfacial band structure is primarily driven by the orbital hybridization between Ti 3d orbitals of the STO substrate and O 2p orbitals of the NNO thin film. Furthermore, exciton peaks have been detected in the optical spectra of the NNO/STO film, attributable to the pronounced electron-electron (e-e) and electron-hole (e-h) interactions propagating from the STO substrate into the NNO film. Further, these findings underscore the substantial influence of interfacial orbital hybridization on the electronic structure of oxide thin-films, thereby offering key insights into tuning their interfacial properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency

The complex nature of the f-orbital electronic structures and their interaction with the chemical environment pose significant computational challenges. Advanced computational techniques that variationally include scalar relativities and spin–orbit coupling directly at the molecular orbital level have been developed to address this complexity. Among these, variational relativistic multiconfigurational multireference methods stand out for their high accuracy and systematic improvement in studies of f-block complexes. Additionally, these advanced methods offer the potential for calibrating low-scaling electronic structure methods such as density functional theory. However, studies on the Cl K-edge X-ray absorption spectra of the [Ce(III)Cl 6 ] 3– and [Ce(IV)Cl 6 ] 2– complexes show that time-dependent density functional theory with approximate exchange–correlation kernels can lead to inaccuracies, resulting in an overstabilization of 4f orbitals and incorrect assessments of covalency. In contrast, approaches utilizing small active space wave function methods may understate the stability of these orbitals. The results herein demonstrate the need for large active space, multireference, and variational relativistic methods in studying f-block complexes.

chemical calculations↗
DOE OSTI2025

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

Here, we present a fast, asymptotically linear-scaling implementation of the perturbative quadruples energy correction in coupled-cluster theory using local natural orbitals. Our work follows the domain-based local pair natural orbital (DLPNO) approach previously applied to lower levels of excitations in coupled-cluster theory. Our DLPNO-CCSDT(Q) algorithm uses converged doubles and triples amplitudes from a preceding DLPNO-CCSDT computation to compute the quadruples amplitude and energy in the quadruples natural orbital (QNO) basis. We demonstrate the compactness of the QNO space, showing that more than 95% of the (Q) correction can be recovered using relatively loose natural orbital cutoffs, compared to the tighter cutoffs used in pair and triples natural orbitals at lower levels of coupled-cluster theory. We also highlight the accuracy of our algorithm in the computation of relative energies, which yields deviations of sub-kJ mol −1 in relative energy compared to the canonical CCSDT(Q). Timings are conducted on a series of growing linear alkanes (up to 10 carbons and 608 basis functions) and water clusters (up to 49 water molecules and 2842 basis functions) to establish the asymptotic linear-scaling of our DLPNO-(Q) algorithm.

Auxiliary functions↗