共 50 条
- [1] Response function basis sets: Application to density functional calculationsJOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15): : 6231 - 6235Lippert, GHutter, JBallone, PParrinello, M
- [2] Newly developed basis sets for density functional calculationsJOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (02) : 175 - 183Chiodo, SRusso, NSicilia, E
- [3] 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
- [4] Optimization of Gaussian basis sets for density-functional calculationsPHYSICAL REVIEW A, 1999, 60 (04): : 2840 - 2847Porezag, DPederson, MR
- [5] Density functional calculations, using Slater basis sets, with exact exchangeJOURNAL OF CHEMICAL PHYSICS, 2003, 119 (13): : 6475 - 6481Watson, MAHandy, NCCohen, AJ
- [6] Density functional generalized gradient calculations using Slater basis setsJOURNAL OF CHEMICAL PHYSICS, 2002, 117 (04): : 1470 - 1478Cohen, AJHandy, NC
- [7] Contracted basis sets for density functional calculations: Segmented versus general contractionJOURNAL OF CHEMICAL PHYSICS, 2005, 122 (07):Jensen, F
- [8] 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
- [9] Density functional calculations of Ge(105):: Local basis sets and O(N) methodsPHYSICAL REVIEW B, 2007, 76 (11)Miyazaki, T.Bowler, D. R.Choudhury, R.Gillan, M. J.
- [10] Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalizationJOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (15): : 3206 - 3210Liang, WZHead-Gordon, M