GEOMETRY OPTIMIZATION IN AB-INITIO MOLECULAR-ORBITAL THEORY

被引:120
作者
POPPINGER, D [1 ]
机构
[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA 2600,ACT,AUSTRALIA
关键词
D O I
10.1016/0009-2614(75)85286-9
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:332 / 336
页数:5
相关论文
共 19 条
[11]   COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS [J].
MURTAGH, BA ;
SARGENT, RWH .
COMPUTER JOURNAL, 1970, 13 (02) :185-&
[13]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&
[15]  
RADOM L, COMMUNICATION
[16]  
RADOM L, 1972, MTP INT REV SCIENCE
[17]  
SWANN WH, 1964, ICI643 RES NOT
[18]   CALCULATION OF GROUND AND EXCITED-STATE POTENTIAL SURFACES OF CONJUGATED MOLECULES .1. FORMULATION AND PARAMETRIZATION [J].
WARSHEL, A ;
KARPLUS, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (16) :5612-&
[19]   HETERO-ATOMIC MOLECULES - SEMI-EMPIRICAL (PI + OMICRON) MOLECULAR ORBITAL CALCULATIONS AND PREDICTION OF PHYSICAL PROPERTIES [J].
ZEISS, GD ;
WHITEHEA.MA .
JOURNAL OF THE CHEMICAL SOCIETY A -INORGANIC PHYSICAL THEORETICAL, 1971, (11) :1727-&