共 50 条
- [1] Relativistic density functional theory using Gaussian basis setsJOURNAL OF CHEMICAL PHYSICS, 2002, 117 (12): : 5550 - 5563Quiney, HMBelanzoni, P
- [2] Gaussian basis density functional theory for systems periodic in two or three dimensions.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 295 - PHYSHess, ACLin, ZJClerc, DGJaffe, JE
- [3] On the integration accuracy in molecular density functional theory calculations using Gaussian basis setsCOMPUTER PHYSICS COMMUNICATIONS, 2001, 133 (2-3) : 189 - 201Martin, JMLBauschlicher, CWRicca, A
- [4] Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis FunctionsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, : 6892 - 6904Sharma, ManasSierka, Marek
- [5] Periodic density functional studies with local Gaussian basis sets of adsorption and coadsorption on metal oxide surfaces.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 218 : U391 - U391Gutowski, MSSnyder, JAJaffe, JELin, ZJAlfonso, DHess, AC
- [6] Gaussian basis density functional theory for systems periodic in two or three dimensions: Energy and forcesJOURNAL OF CHEMICAL PHYSICS, 1996, 105 (24): : 10983 - 10998Jaffe, JEHess, AC
- [7] TOTAL ENERGIES OF MOLECULES WITH THE LOCAL DENSITY FUNCTIONAL APPROXIMATION AND GAUSSIAN-BASIS SETSCHEMICAL PHYSICS LETTERS, 1979, 65 (02) : 206 - 211KITAURA, KSATOKO, CMOROKUMA, K
- [8] Optimization of Gaussian basis sets for density-functional calculationsPhys Rev A, 4 (2840-2847):Ctr. for Compl. Materials Science, Naval Research Laboratory, Washington, DC 20375, United States
- [9] Optimization of Gaussian basis sets for density-functional calculationsPHYSICAL REVIEW A, 1999, 60 (04): : 2840 - 2847Porezag, DPederson, MR
- [10] Efficient Diffuse Basis Sets for Density Functional TheoryJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (03) : 597 - 601Papajak, EwaTruhlar, Donald G.