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Recent Developments in the General Atomic and Molecular Electronic Structure System

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0005188· OSTI ID:1633616
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  1. Australian National University
  2. Argonne National Laboratory
  3. EP Analytics
  4. Ames Laboratory
  5. University of New England
  6. Michigan State University
  7. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology
  8. Microsoft
  9. University of Colorado at Denver
  10. Iowa State University
  11. Oak Ridge National Laboratory
  12. Frederick National Laboratory for Cancer Research
  13. BATTELLE (PACIFIC NW LAB)
  14. University of Nebraska - Lincoln
  15. Nanjing University
  16. Sandia National Laboratory
  17. Lomonosov Moscow State University
  18. Kyocera Corporation
  19. Cray Inc. a Hewlett Packard Enterprise Company
  20. Purdue University
  21. Old Dominion University
  22. Western Michigan University
  23. IOWA STATE UNIVERSITY
+ Show Author Affiliations

A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods like the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite like GAMESS is maintained and developed is considered. Future developments are briefly summarized.

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1633616
Report Number(s):
PNNL-SA--152270
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 152
Country of Publication:
United States
Language:
English

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Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion journal May 2014
Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au 3− journal September 2014
Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions journal January 2004
General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks journal October 2013
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples journal January 2009
Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculations: PRESCREENING OF TWO-ELECTRON INTEGRAL DERIVATIVES journal November 1991
Quantum chemistry on parallel computer architectures: coupled-cluster theory applied to the bending potential of fulminic acid journal June 1992
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian journal December 2005
Local correlation calculations using standard and renormalized coupled-cluster approaches journal September 2009
Fragment molecular orbital method: application to polypeptides journal March 2000
The Fragment Molecular Orbital Method book January 2009
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method journal November 2014
Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics journal February 2018
Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming Model journal January 2020
The Theory of Intermolecular Forces book January 2013
An effective fragment method for modeling solvent effects in quantum mechanical calculations journal August 1996

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74 ATOMIC AND MOLECULAR PHYSICS
ab initio
electronic structure
computational chemistry software