RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS

被引：474

作者：

MCIVER, JW

KOMORNICKI, A

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1971年 / 10卷 / 03期

关键词：

D O I：

10.1016/0009-2614(71)80294-4

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

收藏

页码：303 / +

页数：1

相关论文

共 17 条

[1] GROUND STATES OF SIGMA-BONDED MOLECULES .10.EXTENSION OF MINDO/2 METHOD TO COMPOUNDS CONTAINING NITROGEN AND/OR OXYGEN
BODOR, N
DEWAR, MJS
HARGET, A
HASELBACH, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (13) : 3854 - +
[2] Davidon W. C., 1959, ANL5990 AEC RES DEV
[3] GROUND STATES OF SIGMA-BONDED MOLECULES .9. MINDO-2 METHOD
DEWAR, MJS
HASELBAC.E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (03) : 590 - +
[4] A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION
FLETCHER, R
POWELL, MJD
[J]. COMPUTER JOURNAL, 1963, 6 (02) : 163 - &
[5] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
GERRATT, J
MILLS, IM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) : 1730 - &
[6] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
GERRATT, J
MILLS, IM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) : 1719 - &
[7] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .6. INDO CALCULATED EQUILIBRIUM GEOMETRIES
GORDON, MS
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (10) : 4643 - &
[8] AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS
HOFFMANN, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (06) : 1397 - &
[9] KING HF, TO BE PUBLISHED
[10] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS
LATHAN, WA
HEHRE, WJ
CURTISS, LA
POPLE, JA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) : 6377 - +