ENERGY-OPTIMIZED GTO BASIS-SETS FOR LCAO CALCULATIONS - A GRADIENT APPROACH

被引：75

作者：

FAEGRI, K

ALMLOF, J

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1986年 / 7卷 / 04期

关键词：

D O I：

10.1002/jcc.540070403

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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页码：396 / 405

页数：10

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共 43 条

[1] THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS
AHLRICHS, R
TAYLOR, PR
[J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) : 315 - 324
[2] MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES
ALMLOF, J
TAYLOR, PR
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 27 (06) : 743 - 768
[3] A VARIATIONAL APPROACH TO RELATIVISTIC EFFECTS IN LCAO CALCULATIONS
ALMLOF, J
FAEGRI, K
GRELLAND, HH
[J]. CHEMICAL PHYSICS LETTERS, 1985, 114 (01) : 53 - 57
[4] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS
ALMLOF, J
FAEGRI, K
KORSELL, K
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) : 385 - 399
[5] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS
BACSKAY, GB
[J]. CHEMICAL PHYSICS, 1981, 61 (03) : 385 - 404
[6] EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS
BARDO, RD
RUEDENBERG, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) : 5956 - 5965
[7] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM
BOYS, SF
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063): : 542 - 554
[8] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES
DALGAARD, E
JORGENSEN, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) : 3833 - 3844
[9] EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES
DOUADY, J
ELLINGER, Y
SUBRA, R
LEVY, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (03) : 1452 - 1462
[10] FISCHER CF, 1977, HARTREEFOCK METHOD A

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