Advances in methods and algorithms in a modern quantum chemistry program package
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- 12 June 2006
- journal article
- review article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 8 (27) , 3172-3191
- https://doi.org/10.1039/b517914a
Abstract
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.Keywords
This publication has 227 references indexed in Scilit:
- Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G*/AMBER potentialJournal of Computational Chemistry, 2005
- Recent Development of Relativistic Molecular TheoryMonatshefte für Chemie / Chemical Monthly, 2005
- Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without DiagonalizationThe Journal of Physical Chemistry A, 2004
- Parallelization of SCF calculations within Q-ChemComputer Physics Communications, 2000
- A general parallel sparse-blocked matrix multiply for linear scaling SCF theoryComputer Physics Communications, 2000
- High performance computational chemistry: An overview of NWChem a distributed parallel applicationComputer Physics Communications, 2000
- Extracting polarized atomic orbitals from molecular orbital calculationsInternational Journal of Quantum Chemistry, 2000
- Optimization of the Lennard-Jones parameters for a combinedab initio quantum mechanical and molecular mechanical potential using the 3-21G basis setJournal of Computational Chemistry, 1996
- AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of moleculesComputer Physics Communications, 1995
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976