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- 2020
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2009
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Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
(
- Contribution to journal › Article
- 2008
-
Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
(
- Contribution to journal › Article
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(
- Contribution to journal › Article
-
Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
- 2007
-
Mark
Unbiased auxiliary basis sets for accurate two-electron integral approximations
(
- Contribution to journal › Article
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
(
- Contribution to journal › Article
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Mark
Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
(
- Contribution to journal › Article
- 2006
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Mark
Fast noniterative orbital localization for large molecules
(
- Contribution to journal › Article