DIRECT MINIMIZATION OF ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM .2. MULTICONFIGURATION SELF-CONSISTENT-FIELD THEORY FOR GROUND AND EXCITED-STATES

被引：15

作者：

POLEZZO, S ^{[1
]}

机构：

[1] CNR,CTR RELAZIONI STRUTT REATTIVITA CHIM,MILAN,ITALY

来源：

THEORETICA CHIMICA ACTA | 1975年 / 40卷 / 03期

关键词：

D O I：

10.1007/BF00548459

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：245 / 252

页数：8

共 26 条

[1] DIRECT MINIMIZATION OF ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM .3. ALL SINGLE-EXCITATION WAVEFUNCTIONS IN MULTICONFIGURATIONAL SELF-CONSISTENT FIELD
FANTUCCI, P
POLEZZO, S
STABILINI, MP
THEORETICA CHIMICA ACTA, 1976, 41 (04): : 311 - 319
[2] DIRECT MINIMIZATION OF ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM .4. ALL-PAIR EXCITATION WAVEFUNCTIONS IN MULTICONFIGURATIONAL SELF-CONSISTENT FIELD
FANTUCCI, P
POLEZZO, S
THEORETICA CHIMICA ACTA, 1977, 45 (04): : 317 - 324
[3] DIRECT MINIMIZATION OF THE ENERGY FUNCTIONAL IN THE LCAO-MO DENSITY MATRIX FORMALISM .5. APPLICATION TO THE SEPARATED ELECTRON PAIR THEORY
POLEZZO, S
FANTUCCI, P
MOLECULAR PHYSICS, 1978, 36 (06) : 1835 - 1843
[4] DIRECT MINIMIZATION OF ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM .1. CLOSED AND OPEN-SHELL SYSTEMS
POLEZZO, S
THEORETICA CHIMICA ACTA, 1975, 38 (03): : 211 - 221
[5] MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) THEORY FOR EXCITED-STATES
DAS, G
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (11): : 5104 - 5110
[6] SELF-CONSISTENT-FIELD THEORY .2. LCAO APPROXIMATION
FRAGA, S
BIRSS, FW
JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (11): : 3203 - &
[7] SELF-CONSISTENT-FIELD THEORY .4. LCAO APPROXIMATION FOR EXCITED STATES
BIRSS, FW
FRAGA, S
JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (11): : 3212 - &
[8] AB-INITIO MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF THE EXCITED-STATES OF A MN IMPURITY IN CAF2
LEWANDOWSKI, AC
WILSON, TM
PHYSICAL REVIEW B, 1994, 50 (05): : 2780 - 2791
[9] A MULTICONFIGURATION SELF-CONSISTENT-FIELD FORMALISM UTILIZING THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
BROOKS, BR
LAIDIG, WD
SAXE, P
SCHAEFER, HF
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (06): : 3837 - 3838
[10] SIMPLIFIED MULTICONFIGURATION SELF-CONSISTENT-FIELD THEORY FOR LOCALIZED ORBITALS .2. FLUCTUATING ORBITALS
SCHLOSSER, H
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (10): : 4342 - +

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