CONFIGURATION INTERACTION METHODS FOR IMPROVING UNRESTRICTED HARTREE-FOCK SPIN-DENSITIES

被引：0

作者：

AMOS, AT

BECK, DR

COOPER, IL

机构：

[1] NATL HELLEN RES FDN,INST THEORET CHEM,ATHENS,GREECE

[2] UNIV NEWCASTLE UPON TYNE,SCH CHEM,NEWCASTLE TYNE NE1 7RU,TYNE & WEAR,ENGLAND

来源：

THEORETICA CHIMICA ACTA | 1979年 / 52卷 / 04期

关键词：

D O I：

暂无

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

页码：329 / 340

页数：12

共 50 条

[1] METHODS FOR IMPROVING SPIN-DENSITIES OBTAINED FROM UNRESTRICTED HARTREE-FOCK WAVEFUNCTIONS
AMOS, AT
BECK, DR
COOPER, IL
[J]. CHEMICAL PHYSICS LETTERS, 1978, 56 (01) : 95 - 98
[2] UNRESTRICTED HARTREE-FOCK SPIN-DENSITIES OF SOME HETEROAROMATIC CATION-RADICALS
HILLEBRAND, M
SAHINI, VE
[J]. REVUE ROUMAINE DE CHIMIE, 1980, 25 (05) : 631 - 634
[3] UNRESTRICTED HARTREE-FOCK SPIN-DENSITIES IN ARYL-NITROSO-AMINYLOXIDES AND IN ACYL-ARYL-AMINYLOXIDES
HILLEBRAND, M
BALABAN, AT
[J]. REVUE ROUMAINE DE CHIMIE, 1980, 25 (07) : 995 - 1006
[4] Unrestricted Hartree-Fock calculation of spin densities in some xanthyl radicals
Ray, N. K.
[J]. CHEMICAL PHYSICS LETTERS, 1968, 2 (08) : 634 - 636
[5] ADDITIVITY MODEL FOR UNRESTRICTED HARTREE-FOCK SPIN-DENSITIES AND CHARGE-DENSITIES IN SOME FLUORO-SUBSTITUTED NAPHTHALENE RADICAL CATIONS
RASTOGI, RC
RAY, NK
[J]. CHEMICAL PHYSICS LETTERS, 1974, 28 (02) : 285 - 289
[6] SPIN CONTAMINATION IN UNRESTRICTED HARTREE-FOCK CALCULATIONS
SCHUG, JC
PHILLIPS, DH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (04): : 1616 - 1624
[7] Spin-optimized resonating Hartree-Fock configuration interaction
Takeda, Ryo
Yamanaka, Shusuke
Yamaguchi, Kizashi
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (15) : 3219 - 3227
[8] UNRESTRICTED HARTREE-FOCK CALCULATION OF SPIN DENSITIES IN RADICAL CATIONS OF MONOMETHYL SUBSTITUTED PYRENES
RAY, NK
SHARMA, KK
[J]. INDIAN JOURNAL OF CHEMISTRY, 1971, 9 (10): : 1163 - &
[9] Spatial symmetry and equivalence with unrestricted Hartree-Fock wavefunctions: application to the prediction of spin densities
Jayatilaka, D
Chandler, GS
[J]. MOLECULAR PHYSICS, 1997, 92 (03) : 471 - 476
[10] SPIN POLARIZATION AND SPIN DELOCALIZATION IN UNRESTRICTED HARTREE-FOCK METHOD
YONEZAWA, T
NAKATSUJ.H
KAWAMURA, T
KATO, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (02): : 669 - &

← 1 2 3 4 5 →