Search Page
Save citations to file
Email citations
Send citations to clipboard
Add to Collections
Add to My Bibliography
Create a file for external citation management software
Your saved search
Your RSS Feed
Search Results
5 results
Filters applied: . Clear all
Results are displayed in a computed author sort order.
The Results By Year timeline is not available.
Page 1
Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence.
J Chem Phys. 2019 May 21;150(19):194106. doi: 10.1063/1.5094644.
J Chem Phys. 2019.
PMID: 31117783
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules.
Kreplin DA, Knowles PJ, Werner HJ.
Kreplin DA, et al.
J Chem Phys. 2020 Feb 21;152(7):074102. doi: 10.1063/1.5142241.
J Chem Phys. 2020.
PMID: 32087666
Item in Clipboard
The Molpro quantum chemistry package.
Werner HJ, Knowles PJ, Manby FR, Black JA, Doll K, Heßelmann A, Kats D, Köhn A, Korona T, Kreplin DA, Ma Q, Miller TF 3rd, Mitrushchenkov A, Peterson KA, Polyak I, Rauhut G, Sibaev M.
Werner HJ, et al. Among authors: kreplin da.
J Chem Phys. 2020 Apr 14;152(14):144107. doi: 10.1063/5.0005081.
J Chem Phys. 2020.
PMID: 32295355
Item in Clipboard
A combined first- and second-order optimization method for improving convergence of Hartree-Fock and Kohn-Sham calculations.
Kreplin DA, Werner HJ.
Kreplin DA, et al.
J Chem Phys. 2022 Jun 7;156(21):214111. doi: 10.1063/5.0094292.
J Chem Phys. 2022.
PMID: 35676156
Item in Clipboard
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.
Kats D, Kreplin D, Werner HJ, Manby FR.
Kats D, et al.
J Chem Phys. 2015 Feb 14;142(6):064111. doi: 10.1063/1.4907591.
J Chem Phys. 2015.
PMID: 25681891
Item in Clipboard
Cite
Cite