THE CALCULATION OF ONE-ELECTRON PROPERTIES USING THE PSEUDOPOTENTIAL HARTREE-FOCK-SLATER LCAO METHOD

被引:6
作者
RAVENEK, W
GEURTS, FMM
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D O I
10.1016/0301-0104(84)85083-1
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
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页码:73 / 82
页数:10
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共 54 条
[1]   ACCURATE SCF CALCULATIONS OF THE MULTIPOLE MOMENTS AND POLARIZABILITIES OF ACETYLENE, ETHYLENE AND ETHANE [J].
AMOS, RD ;
WILLIAMS, JH .
CHEMICAL PHYSICS LETTERS, 1979, 66 (03) :471-474
[2]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[3]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[4]  
BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169
[5]   NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].
BARTHELAT, JC ;
DURAND, P ;
SERAFINI, A .
MOLECULAR PHYSICS, 1977, 33 (01) :159-180
[6]   THE QUADRUPOLE-MOMENTS OF CARBON-DIOXIDE AND CARBON-DISULFIDE [J].
BATTAGLIA, MR ;
BUCKINGHAM, AD ;
NEUMARK, DM ;
PIERENS, RK ;
WILLIAMS, JH .
MOLECULAR PHYSICS, 1981, 43 (05) :1015-1020
[7]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786
[8]   ELECTRIC DIPOLE MOMENT FOR FIRST- AND 2ND-ROW DIATOMIC HYDRIDE MOLECULES AH [J].
CADE, PE ;
HUO, WM .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (03) :1063-&
[9]   IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS [J].
CHRISTIANSEN, PA ;
LEE, YS ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) :4445-4450
[10]  
CHRISTIANSEN PA, 1977, J CHEM PHYS, V67, P483