共 42 条
- [31] Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing UnitsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, : 4229 - 4244Lemke, Y.Kussmann, J.Ochsenfeld, C.
- [32] A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarinJOURNAL OF CHEMICAL PHYSICS, 2014, 141 (01):Li, JunfengRinkevicius, ZilvinasCao, Zexing
- [33] Density functional and complete active space self-consistent field investigations on the structure and electronic properties of TiCx (x = 2-4) clustersJOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (25): : 4883 - 4889Sumathi, RHendrickx, M
- [34] Density Functional Theory versus Complete Active Space Self-Consistent Field Investigation of the Half-Metallic Character of Graphite-Like and Amorphous Carbon NanoparticlesJOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (34): : 7052 - 7057Khavryuchenko, Oleksiy V.Khavryuchenko, Volodymyr D.Peslherbe, Gilles H.
- [35] Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (04) : 1960 - 1968Pham, Hung Q.Bernales, VariniaGagliardi, Laura
- [36] A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensorsJOURNAL OF CHEMICAL PHYSICS, 2013, 138 (10):Ganyushin, DmitryNeese, Frank
- [37] Variational two-electron reduced-density-matrix theory:: Partial 3-positivity conditions for N-representability -: art. no. 062503PHYSICAL REVIEW A, 2005, 71 (06):Hammond, JRMazziotti, DA
- [38] A study with a complete-active-space self-consistent-field plus density functional theory combination:: The low-lying bound states of N2THEORETICAL CHEMISTRY ACCOUNTS, 2003, 110 (04) : 276 - 283San-Fabián, EPastor-Abia, L
- [39] A study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N2Theoretical Chemistry Accounts, 2003, 110 : 276 - 283E. San-FabiánL. Pastor-Abia
- [40] Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (09):Yokogawa, D.