ANALYTIC ENERGY 3RD DERIVATIVES FOR PAIRED-EXCITED MULTICONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS

被引:4
作者
DURAN, M
YAMAGUCHI, Y
REMINGTON, RB
OSAMURA, Y
SCHAEFER, HF
机构
[1] UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
[2] UNIV GEORGIA, SCH CHEM SCI, CTR COMP QUANTUM CHEM, ATHENS, GA 30602 USA
关键词
D O I
10.1063/1.456534
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:334 / 345
页数:12
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[71]   INVERSION-VIBRATION AND INVERSION-ROTATION INTERACTIONS IN AMMONIA MOLECULE [J].
WEEKS, WT ;
DENNISON, DM ;
HECHT, KT .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1962, 8 (01) :30-&
[72]   A 2ND ORDER MULTICONFIGURATION SCF PROCEDURE WITH OPTIMUM CONVERGENCE [J].
WERNER, HJ ;
KNOWLES, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (11) :5053-5063
[73]   ROTATIONAL CONSTANTS FOR HCN AND DCN [J].
WINNEWIS.G ;
MAKI, AG ;
JOHNSON, DR .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 39 (01) :149-&
[74]   ANALYTIC FORCE-CONSTANTS FOR POST-HARTREE-FOCK WAVE-FUNCTIONS - THE SIMPLEST CASE [J].
YAMAGUCHI, Y ;
OSAMURA, Y ;
FITZGERALD, G ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (03) :1607-1608
[75]   ANALYTIC EVALUATION AND BASIS SET DEPENDENCE OF INTENSITIES OF INFRARED-SPECTRA [J].
YAMAGUCHI, Y ;
FRISCH, MJ ;
GAW, J ;
SCHAEFER, HF ;
BINKLEY, JS .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2262-2278
[76]   ANALYTIC ENERGY 2ND DERIVATIVES FOR 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL [J].
YAMAGUCHI, Y ;
OSAMURA, Y ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (26) :7506-7511