TRIPLET EXCITATION PROPERTIES IN LARGE-SCALE MULTICONFIGURATION LINEAR RESPONSE CALCULATIONS

被引：58

作者：

OLSEN, J

YEAGER, DL

JORGENSEN, P

机构：

[1] TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843

[2] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 91卷 / 01期

关键词：

D O I：

10.1063/1.457471

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

页码：381 / 388

页数：8

共 20 条

[1] FREQUENCY-DEPENDENT POLARIZABILITIES IN A MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE-FOCK APPROXIMATION [J].

ALBERTSEN, P ;

JORGENSEN, P ;

YEAGER, DL .

MOLECULAR PHYSICS, 1980, 41 (02) :409-420

[2] INDIRECT NUCLEAR SPIN-SPIN COUPLING-CONSTANTS WITHIN THE COUPLED MULTICONFIGURATION HARTREE-FOCK APPROXIMATION [J].

ALBERTSEN, P ;

JORGENSEN, P ;

YEAGER, DL .

CHEMICAL PHYSICS LETTERS, 1980, 76 (02) :354-358

[3]

ALBERTSEN P, 1980, INT J QUANTUM CHEM, V14, P249

[4] TIME-DEPENDENT MULTICONFIGURATIONAL HARTREE-FOCK THEORY [J].

DALGAARD, E .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) :816-823

[5] EXCITATION-ENERGIES IN BERYLLIUM - A COMPARISON OF MULTICONFIGURATIONAL LINEAR RESPONSE AND FULL CONFIGURATION-INTERACTION CALCULATIONS [J].

GRAHAM, RL ;

YEAGER, DL ;

OLSEN, J ;

JORGENSEN, P ;

HARRISON, R ;

ZARRABIAN, S ;

BARTLETT, R .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) :6544-6549

[6] MULTI-ROOT CONFIGURATION-INTERACTION CALCULATIONS [J].

HANDY, NC .

CHEMICAL PHYSICS LETTERS, 1980, 74 (02) :280-283

[7] APPLICATION OF THE MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK METHOD TO CH+ - THE AUXILIARY ACTIVE SPACE [J].

JASZUNSKI, M ;

RIZZO, A ;

YEAGER, DL .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) :3063-3070

[8] CALCULATIONS OF FREQUENCY-DEPENDENT PROPERTIES BY MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK THEORY [J].

JASZUNSKI, M ;

MCWEENY, R .

MOLECULAR PHYSICS, 1982, 46 (04) :863-873

[9] A DIRECT, RESTRICTED-STEP, 2ND-ORDER MC SCF PROGRAM FOR LARGE-SCALE ABINITIO CALCULATIONS [J].

JENSEN, HJA ;

AGREN, H .

CHEMICAL PHYSICS, 1986, 104 (02) :229-250

[10]

JENSEN HJA, 1977, PHYS REV A, V15, P1990

← 1 2 →