RESTRICTED HARTREE-FOCK-CALCULATIONS OF OPEN-SHELL SYSTEMS USING SEMIEMPIRICAL MO-LCAO-SCF METHODS

被引：9

作者：

GEY, E

JUNG, CH

SAUER, J

机构：

[1] DAWB,ZENT INST PHYS CHEM,DDR1199 BERLIN,EAST GERMANY

[2] HUMBOLDT UNIV,SEKT CHEM,DDR108 BERLIN,EAST GERMANY

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1974年 / 39卷 / 05期

关键词：

D O I：

10.1135/cccc19741235

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1235 / 1245

页数：11

共 50 条

[41] Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems
Veeraraghavan, Srikant
Mazziotti, David A.
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (12):
[42] MO-LCAO-SCF CALCULATIONS OF VINYL COMPOUNDS USING CNDO/2 TECHNIQUE - QUANTUM CHEMICAL INTERPRETATION OF SPECTRAL PARAMETERS AND COPOLYMERIZATION BEHAVIOR
RADEGLIA, R
GEY, E
JOURNAL FUR PRAKTISCHE CHEMIE, 1972, 314 (01): : 43 - +
[43] COUPLED HARTREE-FOCK CALCULATION OF STATIC DIPOLE POLARIZABILITIES AND SHIELDING FACTORS OF OPEN-SHELL SYSTEMS
GUPTA, A
BHATTACHARYA, AK
MUKHERJEE, PK
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) : 97 - 105
[44] AB-INITIO NONRELATIVISTIC AND RELATIVISTIC HARTREE-FOCK CALCULATIONS FOR BOTH CLOSED-SHELL AND OPEN-SHELL MOLECULES USING GTO BASIS
DATTA, SN
PRAMANA-JOURNAL OF PHYSICS, 1993, 41 (04): : 363 - 370
[45] ANALYTIC RESTRICTED OPEN-SHELL HARTREE-FOCK-MANY-BODY PERTURBATION THEORY(2) 2ND DERIVATIVES
GAUSS, J
STANTON, JF
BARTLETT, RJ
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (10): : 7825 - 7828
[46] CORRELATION ENERGIES IN OPEN-SHELL SYSTEMS - COMPARISON OF CEPA, PNO-CI AND PERTURBATION TREATMENTS BASED ON THE RESTRICTED ROOTHAAN-HARTREE-FOCK FORMALISM
CARSKY, P
HUBAC, I
STAEMMLER, V
THEORETICA CHIMICA ACTA, 1982, 60 (05): : 445 - 450
[47] SPIN-ADAPTED RESTRICTED HARTREE-FOCK REFERENCE COUPLED-CLUSTER THEORY FOR OPEN-SHELL SYSTEMS - NONITERATIVE TRIPLES FOR NONCANONICAL ORBITALS
NEOGRADY, P
URBAN, M
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 55 (02) : 187 - 203
[48] MOMENTUM PROFILES FOR OPEN-SHELL MOLECULES - STUDIES OF THE HOMOS OF NO, O-2, AND NO2 BY ELECTRON MOMENTUM SPECTROSCOPY AND SCF, POST-HARTREE-FOCK AND DFT CALCULATIONS
ROLKE, J
CANN, N
ZHENG, Y
HOLLEBONE, BP
BRION, CE
WANG, YA
DAVIDSON, ER
CHEMICAL PHYSICS, 1995, 201 (01) : 1 - 21
[49] A review on the derivation of the spin-Restricted Hartree-Fock (RHF) Self-Consistent Field (SCF) equations for open-shell systems. Description of different methods to handle the off-diagonal Lagrangian multipliers coupling closed and open shells
Krebs, S
COMPUTER PHYSICS COMMUNICATIONS, 1999, 116 (2-3) : 137 - 277
[50] SCF PI-ELECTRON CALCULATIONS USING ORTHOGONALISED ATOMIC ORBITALS .4. NON-EMPIRICAL CALCULATIONS FOR OPEN-SHELL SYSTEMS
ROBERTS, G
WARREN, KD
THEORETICA CHIMICA ACTA, 1971, 22 (02): : 184 - &

← 1 2 3 4 5 →