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… Expand
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 fromExpand
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. Expand
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. Expand
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. Expand
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. Expand
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.Expand
Electronic distribution influence on molecular mechanics results
Abstract The electrostatic and polarization energies are essential contributions to the total intermolecular interaction energy. They can be critically dependent, in ab initio SCF supermoleculeExpand
Ab Initio Electronic Structure Computations on EGEE Grid
Several computational chemistry techniques applied to the solution of computational chemistry problems are presented. The examples including vibrational analysis, chemical reaction studies pointExpand
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. Expand
Check Den: a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density
  • L. Pacios
  • Mathematics, Medicine
  • Comput. Biol. Chem.
  • 2003
A program to compute many functions dependent on the electron density rho(r) from the results of ab initio molecular calculations is presented and the performance and portability of the program is discussed. Expand


The general atomic and molecular electronic structure system hondo: Version 7.0
Abstract We describe a computer program for ab initio quantum mechanical calculations of atomic and molecular wavefunctions and energies. Capabilities for the calculation of energy gradients andExpand
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
Abstract The model of the full optimized reaction space describes the electronic structure of a molecule in terms of the best wave-function that can be obtained as a superposition of all thoseExpand
The implementation of ab initio quantum chemistry calculations on transputers
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 bothExpand
Parallelization of quantum mechanical integral calculations
In ab initio Hartree—Fock crystal orbital calculations of chemical and physical properties of polymers, the huge number of two‐electron integrals restricts the size of the elementary cell. Therefore,Expand
The basic structure of the program system TURBOMOLE for SCF - including first and second analytical derivatives with respect to nuclear coordinates - and MP2 calculations is briefly described. TheExpand
Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations
Abstract The interpretation of configurational bases in the full reaction space depends on the type of FORS MOs from which they are generated. Configurations constructed from atom-adapted FORS MOsExpand
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 molecularExpand
Principles for a direct SCF approach to LICAO–MOab‐initio calculations
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—termedExpand
Basis sets for molecular calculations
Abstract A general review is presented on the subject of basis sets used in ab initio molecular calculations. Both Slater-type and Gaussian-type basis functions are discussed from various view-pointsExpand
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 mostExpand