Advances in methods and algorithms in a modern quantum chemistry program package
Document Type
Article
Publication Title
Physical Chemistry Chemical Physics
Department
Chemistry
ISSN
1463-9076
Volume
8
Issue
27
DOI
10.1039/B517914A
First Page
3172
Last Page
3191
Publication Date
1-1-2006
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.
Recommended Citation
Shao, Y.,
Molnar, L.,
Jung, Y.,
Kussmann, J.,
Ochsenfeld, C.,
Brown, S.,
Gilbert, A.,
Slipchenko, L.,
Levchenko, S.,
O’Neill, D.,
&
Dutoi, A.
(2006).
Advances in methods and algorithms in a modern quantum chemistry program package.
Physical Chemistry Chemical Physics, 8(27), 3172–3191.
DOI: 10.1039/B517914A
https://scholarlycommons.pacific.edu/cop-facarticles/202
