HALF-PROJECTED HARTREE-FOCK CALCULATIONS ON SEVERAL SMALL MOLECULES

被引:14
作者
LENGSFIELD, BH
PHILLIPS, DH
SCHUG, JC
机构
[1] NASA,LANGLEY RES CTR,HAMPTON,VA 23665
[2] VIRGINIA POLYTECH INST & STATE UNIV,DEPT CHEM,BLACKSBURG,VA 24061
关键词
D O I
10.1063/1.441727
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 ;
摘要
引用
收藏
页码:5174 / 5180
页数:7
相关论文
共 28 条
[21]   NOTE ON THE ABINITIO PUHF TREATMENT OF OPEN-SHELL SYSTEMS [J].
SCHUG, JC .
THEORETICA CHIMICA ACTA, 1979, 53 (02) :197-201
[22]   EXCITED ELECTRONIC STATES OF ALTERNANT PI-ELECTRON SYSTEMS FROM PROJECTED UNRESTRICTED HARTREE-FOCK THEORY [J].
SCHUG, JC ;
BREWER, DA .
JOURNAL OF PHYSICAL CHEMISTRY, 1977, 81 (02) :167-171
[23]   ANALYSIS OF HALF-PROJECTED HARTREE-FOCK FUNCTION - DENSITY MATRIX, NATURAL ORBITALS, AND CONFIGURATION INTERACTION EQUIVALENCE [J].
SMEYERS, YG ;
DELGADOBARRIO, G .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (03) :461-472
[24]   HALF-PROJECTED HARTREE-FOCK MODEL FOR COMPUTING POTENTIAL-ENERGY SURFACES [J].
SMEYERS, YG ;
BRUCENA, AM .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :641-648
[25]   STABILITY CONDITIONS FOR SOLUTIONS OF HALF-PROJECTED HARTREE-FOCK SCHEME - LITHIUM-HYDRIDE GROUND-STATE [J].
SMEYERS, YG ;
DELGADOBARRIO, G .
PHYSICAL REVIEW A, 1977, 15 (04) :1359-1362
[26]   HALF-PROJECTED AND PROJECTED HARTREE-FOCK CALCULATIONS FOR SINGLET GROUND-STATES .2. LITHIUM HYDRIDE [J].
SMEYERS, YG ;
DELGADOB.G .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (05) :733-743
[27]   CONFIGURATION INTERACTION STUDIES OF EXCITED-STATES OF WATER [J].
WINTER, NW ;
GODDARD, WA ;
BOBROWICZ, FW .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (11) :4325-4331
[28]   GENERALIZED HARTREE-FOCK NATURAL-ORBITAL CONFIGURATION-INTERACTION (GHF NO CI) APPROACH TO UNSTABLE MOLECULES - TRIMETHYLENE [J].
YAMAGUCHI, K ;
OHTA, K ;
YABUSHITA, S ;
FUENO, T .
CHEMICAL PHYSICS LETTERS, 1977, 49 (03) :555-559