scholarly journals APPLICATION OF FOURTH ORDER VIBRATIONAL PERTURBATION THEORY WITH ANALYTIC HARTREE-FOCK FORCE FIELDS

2014 ◽  
Author(s):  
Justin Gong ◽  
John Stanton ◽  
Devin Matthews
Keyword(s):  
Perturbation Theory ◽  
Fourth Order ◽  
Force Fields ◽  
Hartree Fock

scholarly journals Hartree–Fock many-body perturbation theory for nuclear ground-states

2016 ◽  
Vol 756 ◽  
pp. 283-288 ◽  
Author(s):  
Alexander Tichai ◽  
Joachim Langhammer ◽  
Sven Binder ◽  
Robert Roth
Keyword(s):  
Perturbation Theory ◽  
Ground States ◽  
Many Body ◽  
Hartree Fock ◽  
Many Body Perturbation Theory

Unrestricted Hartree Fock perturbation theory

1973 ◽  
Vol 28 (2) ◽  
pp. 179-191 ◽  
Author(s):  
B. L. Burrows
Keyword(s):  
Perturbation Theory ◽  
Hartree Fock

scholarly journals Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

2020 ◽  
Author(s):  
Daniel Smith ◽  
Lori Burns ◽  
Andrew Simmonett ◽  
Robert Parrish ◽  
Matthew Schieber ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Quantum Chemistry ◽  
Open Source ◽  
Density Functional ◽  
Many Body ◽  
Hartree Fock ◽  
Large Numbers ◽  
Many Body Perturbation Theory ◽  
Infrastructure Project ◽  
Job Specification

<div> <div> <div> <p>Psi4 is a free and open-source ab initio electronic structure program providing Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of Psi4’s core functionality via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSchema data format, facilitating interoperability. A rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCArchive Infrastructure project, make the latest version of Psi4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs. </p> </div> </div> </div>

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