A MULTICONFIGURATIONAL SELF-CONSISTENT REACTION-FIELD METHOD

被引:217
作者
MIKKELSEN, KV
AGREN, H
JENSEN, HJA
HELGAKER, T
机构
[1] UNIV MINNESOTA, MINNESOTA SUPERCOMP INST, MINNEAPOLIS, MN 55455 USA
[2] UNIV MINNESOTA, DEPT CHEM, INST MATH & APPLICAT, MINNEAPOLIS, MN 55455 USA
关键词
D O I
10.1063/1.454965
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:3086 / 3095
页数:10
相关论文
共 61 条
[1]   A SELF-CONSISTENT REACTION FIELD APPROACH TO LIQUID PHOTOIONIZATION [J].
AGREN, H ;
LLANOS, CM ;
MIKKELSEN, KV .
CHEMICAL PHYSICS, 1987, 115 (01) :43-55
[2]   SCF AND LIMITED CI CALCULATIONS FOR ASSIGNMENT OF AUGER SPECTRUM AND OF SATELLITES IN SOFT-X-RAY SPECTRUM OF H2O [J].
AGREN, H ;
SVENSSON, S ;
WAHLGREN, UI .
CHEMICAL PHYSICS LETTERS, 1975, 35 (03) :336-344
[3]  
Amis E. S., 1973, SOLVENT EFFECTS CHEM, V1
[4]  
Bell W.W., 1968, SPECIAL FUNCTIONS SC
[5]   FREE-ENERGY OF A CHARGE-DISTRIBUTION IN CONCENTRIC DIELECTRIC CONTINUA [J].
BEVERIDGE, DL ;
SCHNUELLE, GW .
JOURNAL OF PHYSICAL CHEMISTRY, 1975, 79 (23) :2562-2566
[6]  
CLAVERIE P, 1978, J PHYS CHEM-US, V82, P405, DOI 10.1021/j100493a008
[7]   VIRTUAL CHARGE MODEL OF A POLARIZABLE MEDIUM AS A BASIS FOR HUCKEL CALCULATIONS WITH THE OMEGA-TECHNIQUE [J].
CONSTANCIEL, R .
THEORETICA CHIMICA ACTA, 1980, 54 (02) :123-130
[8]   THEORY OF SOLVENT EFFECTS - VIRTUAL CHARGE MODEL TO REPRESENT SOLVENT POLARIZATION [J].
CONSTANCIEL, R ;
TAPIA, O .
THEORETICA CHIMICA ACTA, 1978, 48 (01) :75-86
[9]   ON THE SCF THEORY OF CONTINUUM SOLVENT EFFECTS REPRESENTATION - INTRODUCTION OF LOCAL DIELECTRIC EFFECTS [J].
CONTRERAS, R ;
AIZMAN, A .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 27 (03) :293-301
[10]   OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].
DALGAARD, E ;
JORGENSEN, P .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) :3833-3844