General atomic and molecular electronic structure system

  title={General atomic and molecular electronic structure system},
  author={Michael W. Schmidt and Kim K. Baldridge and Jerry A. Boatz and Stephen T. Elbert and Mark S. Gordon and Jan H. Jensen and Shiro Koseki and Nikita Matsunaga and Kiet A. Nguyen and Shujun. Su and Theresa L. Windus and Michel Dupuis and John A. Montgomery},
  journal={Journal of Computational Chemistry},
A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. Emphasis is given to novel features of the program. The parallelization strategy used in the RHF, ROHF, UHF, and GVB sections of the program is described, and detailed speecup results are given… 

The GAMESS-UK electronic structure package: algorithms, developments and applications

A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

The QMCPACK code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems.

Variational grand-canonical electronic structure method for open systems.

An ab initio method is developed for variational grand-canonical molecular electronic structure of open systems based on the Gibbs-Peierls-Boguliobov inequality, with errors similar to those of the Hartree-Fock method for ground-state (zero-temperature) calculations.

Recent developments in the general atomic and molecular electronic structure system.

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, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.

Starting SCF calculations by superposition of atomic densities

The procedure to start an SCF calculation of the general type from a sum of atomic electron densities, as implemented in GAMESS‐UK, is described, showing that the procedure is easier, and on average better, than starting from a converged minimal basis calculation and much better than using a bare nucleus Hamiltonian.

Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem

The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state.

Q‐Chem 2.0: a high‐performance ab initio electronic structure program package

This article contains brief descriptive discussions of the key physical features of all new algorithms and theoretical models, together with sample calculations that illustrate their performance.

Ab Initio Electronic Structure Computations on EGEE Grid

In parallel to tasks to which Grid computing can be applied directly, a recipe for designing the computations not very well suited for Grid environment in a way they can benefit from Grid computing is given.

The implementation of ab initio quantum chemistry calculations on transputers

    M. CooperIan H. Hillier
    Computer Science
    J. Comput. Aided Mol. Des.
  • 1991
SummaryThe RHF and geometry optimization sections of the ab initio quantum chemistry code, GAMESS, have been optimized for a network of parallel microprocessors, Inmos T800-20 transputers, using both

Parallelization of quantum mechanical integral calculations

This work reports the parallelization of the one‐ and two‐electron integral programs, respectively, for the parallel computer SUPRENUM, with respect to speed‐up and efficiency.

Energy Derivatives and Symmetry

Calculation of molecular energy derivatives represents now a very significant part of electronic structure studies. Theoreticians have at their disposal powerful tools for calculating molecular

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The principles and structure of an LCAO‐MO ab‐initio computer program which recalculates all two‐electron integrals needed in each SCF iteration are formulated and discussed. This approach—termed

Use of molecular symmetry in two‐electron integral transformation An MP2 program compatible with HONDO 5

A computer program is described which evaluates the second‐order Møller‐Plesset energy using the integral list formed by HONDO 5. In this program use may be made of full molecular symmetry for most