1 – 20 of 29
- show: 20
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2023
-
Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article
- 2020
-
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
-
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
-
Mark
Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations
(
- Contribution to journal › Article
-
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
-
Mark
Density fitting with auxiliary basis sets from Cholesky decompositions
(
- Contribution to journal › Article
-
Mark
Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods.
(
- Contribution to journal › Article
-
Mark
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
(
- Contribution to journal › Article
-
Mark
Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
-
Mark
Systematic truncation of the virtual space in multiconfigurational perturbation theory
(
- Contribution to journal › Article
- 2008
-
Mark
Analytic derivatives for the Cholesky representation of the two-electron integrals.
(
- Contribution to journal › Article
-
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
-
Mark
Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds
(
- Contribution to journal › Article