PROJECTED UNRESTRICTED MOLLER-PLESSET 2ND-ORDER ENERGIES

被引:97
作者
KNOWLES, PJ
HANDY, NC
机构
关键词
D O I
10.1063/1.454397
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:6991 / 6998
页数:8
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共 25 条
[1]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[2]   SINGLE DETERMINANT WAVE FUNCTIONS [J].
AMOS, AT ;
HALL, GG .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+
[3]   DISSOCIATION POTENTIAL FOR BREAKING A C-H BOND IN METHANE [J].
BROWN, FB ;
TRUHLAR, DG .
CHEMICAL PHYSICS LETTERS, 1985, 113 (05) :441-446
[4]   ABINITIO POTENTIAL-ENERGY CURVE FOR CH BOND-DISSOCIATION IN METHANE [J].
DUCHOVIC, RJ ;
HASE, WL ;
SCHLEGEL, HB ;
FRISCH, MJ ;
RAGHAVACHARI, K .
CHEMICAL PHYSICS LETTERS, 1982, 89 (02) :120-125
[5]   ON THE CONVERGENCE OF THE MOLLER-PLESSET PERTURBATION-SERIES [J].
HANDY, NC ;
KNOWLES, PJ ;
SOMASUNDRAM, K .
THEORETICA CHIMICA ACTA, 1985, 68 (01) :87-100
[6]   ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES [J].
HANDY, NC ;
GAW, JF ;
SIMANDIRAS, ED .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1577-1593
[7]   FULL CI CALCULATIONS ON BH, H2O, NH3 AND HF [J].
HARRISON, RJ ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1983, 95 (4-5) :386-391
[8]  
Hehre W. J., 1986, AB INITIO MOL ORBITA
[9]   A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD [J].
KNOWLES, PJ ;
HANDY, NC .
CHEMICAL PHYSICS LETTERS, 1984, 111 (4-5) :315-321
[10]  
KNOWLES PJ, IN PRESS J PHYS CHEM