# General atomic and molecular electronic structure system

@article{Schmidt1993GeneralAA, 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}, year={1993}, volume={14} }

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…

## 16,313 Citations

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

- 2005

Chemistry

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

- 2018

Physics

Journal of physics. Condensed matter : an Institute of Physics journal

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.

- 2005

Chemistry

The Journal of chemical physics

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.

- 2020

Chemistry

The Journal of chemical physics

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

- 2006

Chemistry

J. Comput. Chem.

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

- 2010

Physics

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

- 2000

Chemistry

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

- 2009

Computer Science

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.

## 129 References

### The general atomic and molecular electronic structure system hondo: Version 7.0

- 1989

Chemistry, Physics

### Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

- 1982

Chemistry, Physics

### The implementation of ab initio quantum chemistry calculations on transputers

- 1991

Computer Science

J. Comput. Aided Mol. Des.

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…

### ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE

- 1989

Physics, Chemistry

### Parallelization of quantum mechanical integral calculations

- 1992

Computer Science

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.

### Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations

- 1982

Chemistry, Physics

### Energy Derivatives and Symmetry

- 1986

Chemistry

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…

### Principles for a direct SCF approach to LICAO–MOab‐initio calculations

- 1982

Chemistry

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

- 1984

Mathematics

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…