Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100370963> ?p ?o ?g. }
- W3100370963 endingPage "014106" @default.
- W3100370963 startingPage "014106" @default.
- W3100370963 abstract "We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E. Bates and T. Shiozaki, J. Chem. Phys. 142, 044112 (2015)]. Our algorithm is based on the second-order orbital update scheme with an iterative augmented Hessian procedure, in which the density-fitted orbital Hessian is directly contracted to the trial vectors. Using this scheme, each microiteration is made less time consuming than one Dirac-Hartree-Fock iteration, and macroiterations converge quadratically. In addition, we show that the CASSCF calculations with the Gaunt and full Breit interactions can be efficiently performed by means of approximate orbital Hessians computed with the Dirac-Coulomb Hamiltonian. It is demonstrated that our algorithm can also be applied to systems under an external magnetic field, for which all of the molecular integrals are computed using gauge-including atomic orbitals." @default.
- W3100370963 created "2020-11-23" @default.
- W3100370963 creator A5002069874 @default.
- W3100370963 creator A5072031636 @default.
- W3100370963 creator A5088573664 @default.
- W3100370963 date "2018-07-07" @default.
- W3100370963 modified "2023-10-09" @default.
- W3100370963 title "Large-scale relativistic complete active space self-consistent field with robust convergence" @default.
- W3100370963 cites W1266044461 @default.
- W3100370963 cites W1606734551 @default.
- W3100370963 cites W1968451148 @default.
- W3100370963 cites W1969658041 @default.
- W3100370963 cites W1976897869 @default.
- W3100370963 cites W1981368803 @default.
- W3100370963 cites W1982809301 @default.
- W3100370963 cites W1985660961 @default.
- W3100370963 cites W2005022810 @default.
- W3100370963 cites W2016581123 @default.
- W3100370963 cites W2016800344 @default.
- W3100370963 cites W2024366743 @default.
- W3100370963 cites W2026465612 @default.
- W3100370963 cites W2028022118 @default.
- W3100370963 cites W2028134071 @default.
- W3100370963 cites W2030965733 @default.
- W3100370963 cites W2035919946 @default.
- W3100370963 cites W2038922877 @default.
- W3100370963 cites W2041705703 @default.
- W3100370963 cites W2044644454 @default.
- W3100370963 cites W2045191202 @default.
- W3100370963 cites W2045214161 @default.
- W3100370963 cites W2045238539 @default.
- W3100370963 cites W2045282460 @default.
- W3100370963 cites W2049652605 @default.
- W3100370963 cites W2050259998 @default.
- W3100370963 cites W2051891162 @default.
- W3100370963 cites W2053442179 @default.
- W3100370963 cites W2053876372 @default.
- W3100370963 cites W2054164390 @default.
- W3100370963 cites W2064065521 @default.
- W3100370963 cites W2064577912 @default.
- W3100370963 cites W2066651558 @default.
- W3100370963 cites W2068133269 @default.
- W3100370963 cites W2069545642 @default.
- W3100370963 cites W2070127988 @default.
- W3100370963 cites W2076333608 @default.
- W3100370963 cites W2077601558 @default.
- W3100370963 cites W2082037815 @default.
- W3100370963 cites W2083546696 @default.
- W3100370963 cites W2083552695 @default.
- W3100370963 cites W2085884874 @default.
- W3100370963 cites W2086288648 @default.
- W3100370963 cites W2089708541 @default.
- W3100370963 cites W2095374362 @default.
- W3100370963 cites W2102016180 @default.
- W3100370963 cites W2112443529 @default.
- W3100370963 cites W2119547517 @default.
- W3100370963 cites W2123908305 @default.
- W3100370963 cites W2125622961 @default.
- W3100370963 cites W2163826801 @default.
- W3100370963 cites W2201791752 @default.
- W3100370963 cites W2313130196 @default.
- W3100370963 cites W2480044893 @default.
- W3100370963 cites W2496860491 @default.
- W3100370963 cites W2542369789 @default.
- W3100370963 cites W2550595171 @default.
- W3100370963 cites W2797564616 @default.
- W3100370963 cites W3102127896 @default.
- W3100370963 cites W3102639601 @default.
- W3100370963 cites W3187163767 @default.
- W3100370963 cites W4236962174 @default.
- W3100370963 cites W4239227123 @default.
- W3100370963 cites W4251375550 @default.
- W3100370963 cites W4255443239 @default.
- W3100370963 doi "https://doi.org/10.1063/1.5036594" @default.
- W3100370963 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29981535" @default.
- W3100370963 hasPublicationYear "2018" @default.
- W3100370963 type Work @default.
- W3100370963 sameAs 3100370963 @default.
- W3100370963 citedByCount "25" @default.
- W3100370963 countsByYear W31003709632019 @default.
- W3100370963 countsByYear W31003709632020 @default.
- W3100370963 countsByYear W31003709632021 @default.
- W3100370963 countsByYear W31003709632022 @default.
- W3100370963 countsByYear W31003709632023 @default.
- W3100370963 crossrefType "journal-article" @default.
- W3100370963 hasAuthorship W3100370963A5002069874 @default.
- W3100370963 hasAuthorship W3100370963A5072031636 @default.
- W3100370963 hasAuthorship W3100370963A5088573664 @default.
- W3100370963 hasBestOaLocation W31003709632 @default.
- W3100370963 hasConcept C113630233 @default.
- W3100370963 hasConcept C121332964 @default.
- W3100370963 hasConcept C126255220 @default.
- W3100370963 hasConcept C130787639 @default.
- W3100370963 hasConcept C147120987 @default.
- W3100370963 hasConcept C189394030 @default.
- W3100370963 hasConcept C203616005 @default.
- W3100370963 hasConcept C28826006 @default.
- W3100370963 hasConcept C33923547 @default.