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- 2023
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Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
- 2020
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Mark
Modern quantum chemistry with [Open]Molcas
(
- Contribution to journal › Article
- 2019
-
Mark
OpenMolcas : From Source Code to Insight
(
- Contribution to journal › Scientific review
- 2015
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Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
- 2014
-
Mark
Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions
(
- Contribution to journal › Article
- 2013
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Mark
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
(
- Contribution to journal › Article
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Mark
MOLCAS-a software for multiconfigurational quantum chemistry calculations
(
- Contribution to journal › Article
- 2012
-
Mark
Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
- 2010
-
Mark
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
(
- Contribution to journal › Article
-
Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
- 2009
-
Mark
Calculation of Protein-Ligand Interaction Energies by a Fragmentation Approach Combining High-Level Quantum Chemistry with Classical Many-Body Effects
(
- Contribution to journal › Article
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Mark
Density fitting with auxiliary basis sets from Cholesky decompositions
(
- Contribution to journal › Article
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Mark
Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods.
(
- Contribution to journal › Article
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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
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Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
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Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
(
- Contribution to journal › Article
- 2008
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Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
(
- Contribution to journal › Article
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Mark
PHYS 142-Cholesky decomposition in computational chemistry
2008) 235th American-Chemical-Society National Meeting In Abstracts of Papers of the American Chemical Society 235. p.142-142(
- Contribution to journal › Published meeting abstract
-
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
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Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article
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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
(
- Contribution to journal › Article
- 2007
-
Mark
New Approaches to Large-Scale Electronic Structure Calculations
2007)(
- Thesis › Doctoral thesis (compilation)
-
Mark
p-Benzoquinone in aqueous solution: Stark shifts in spectra, asymmetry in solvent structure
(
- Contribution to journal › Article
-
Mark
Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
(
- 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
-
Mark
Unbiased auxiliary basis sets for accurate two-electron integral approximations
(
- Contribution to journal › Article
- 2006
-
Mark
Fast noniterative orbital localization for large molecules
(
- Contribution to journal › Article
- 2003
-
Mark
A theoretical investigation of valence and Rydberg electronic states of acrolein
(
- Contribution to journal › Article
-
Mark
The allyl radical revisited: A theoretical study of the electronic spectrum.
(
- Contribution to journal › Article