ANALYTICAL MCSCF ENERGY GRADIENTS - TREATMENT OF SYMMETRY AND CASSCF APPLICATIONS TO PROPADIENONE

被引：42

作者：

TAYLOR, PR

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1984年 / 5卷 / 06期

关键词：

D O I：

10.1002/jcc.540050613

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：589 / 597

页数：9

共 46 条

[1] AB-INITIO CALCULATIONS ON PORPHIN [J].

ALMLOF, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) :915-924

[2]

Almlof J., 1974, 7429 U STOCKH I THEO

[3]

Almlof J., UNPUB

[4] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS [J].

BACSKAY, GB .

CHEMICAL PHYSICS, 1981, 61 (03) :385-404

[5]

BOBROWICZ FW, 1977, METHODS ELECTRONIC S

[6] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

GODDARD, JD ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653

[7]

BROOKS BR, 1981, UNITARY GROUP EVALUA

[8] MICROWAVE-SPECTRUM AND UNUSUAL GEOMETRY OF PROPADIENONE (METHYLENE KETENE) [J].

BROWN, RD ;

GODFREY, PD ;

CHAMPION, R ;

MCNAUGHTON, D .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (19) :5711-5715

[9]

BROWN RD, 1982, J AM CHEM SOC, V104, P6167, DOI 10.1021/ja00386a604

[10] THE PECULIAR STRUCTURE OF PROPADIENONE (H2C3O) [J].

BROWN, RD .

JOURNAL OF MOLECULAR STRUCTURE, 1983, 97 (FEB) :293-302

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