BASIS SET SELECTION FOR MOLECULAR CALCULATIONS

被引:789
作者
DAVIDSON, ER
FELLER, D
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D O I
10.1021/cr00074a002
中图分类号
O6 [化学];
学科分类号
0703 ;
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页码:681 / 696
页数:16
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[81]   MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANO-METALLIC COMPOUNDS .2. STO-NG BASIS-SETS FOR 4TH-ROW MAIN-GROUP ELEMENTS [J].
PIETRO, WJ ;
BLUROCK, ES ;
HOUT, RF ;
HEHRE, WJ ;
DEFREES, DJ ;
STEWART, RF .
INORGANIC CHEMISTRY, 1981, 20 (11) :3650-3654
[82]   MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS .1. STO-NG BASIS-SETS FOR 3RD-ROW MAIN-GROUP ELEMENTS [J].
PIETRO, WJ ;
LEVI, BA ;
HEHRE, WJ ;
STEWART, RF .
INORGANIC CHEMISTRY, 1980, 19 (08) :2225-2229
[83]  
PIETRO WJ, 1982, J AM CHEM SOC, V104, P5048
[84]  
PITZER RM, ARGOS
[85]   EFFECT OF P,D, AND F GAUSSIAN POLARIZATION FUNCTIONS ON COMPUTED ONE-ELECTRON PROPERTIES OF AHN OXYGEN AND SULFUR HYDRIDES [J].
POIRIER, R ;
KARI, R .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1978, 56 (04) :543-551
[86]  
Poirier R., 1985, HDB GAUSSIAN BASIS S
[87]  
Pople J. A., 1976, MODERN THEORETICAL C, V4
[88]  
POPLE JA, 1977, INT J QUANTUM CHEM, P149
[89]   SYSTEMATIC ABINITIO GRADIENT CALCULATION OF MOLECULAR GEOMETRIES, FORCE CONSTANTS, AND DIPOLE-MOMENT DERIVATIVES [J].
PULAY, P ;
FOGARASI, G ;
PANG, F ;
BOGGS, JE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (10) :2550-2560
[90]   MOLECULAR HYPERPOLARIZABILITIES .2. A CORRELATED STUDY OF H2O [J].
PURVIS, GD ;
BARTLETT, RJ .
PHYSICAL REVIEW A, 1981, 23 (04) :1594-1599