Explicit time-dependence of basis functions and its consequences

被引:23
作者
Baranowska, A [1 ]
Sadlej, AJ [1 ]
机构
[1] Nicholas Copernicus Univ, Inst Chem, Dept Quantum Chem, PL-87100 Torun, Poland
关键词
D O I
10.1016/j.cplett.2004.09.067
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
A method for the generation of atomic basis sets adapted to the presence of the external time-dependent electric field perturbation is presented. The resulting basis sets with explicit dependence on the oscillatory perturbation are then used to develop a method for the immediate generation of highly compact sets of polarization functions. The very high computational efficiency of the approach proposed in this Letter is illustrated by calculations of the dynamic polarizability of the He atom in a very wide range of frequencies. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码:270 / 275
页数:6
相关论文
共 25 条
[1]  
[Anonymous], MODERN ELECT STRUCTU
[2]  
BARANOWSKA A, IN PRESS THEOR CHEM
[3]  
BENKOVA Z, UNPUB J COMP CHEM
[4]   Standardized medium-size basis sets for calculations of molecular electric properties:: Group IIIA [J].
Cernusák, I ;
Kellö, V ;
Sadlej, AJ .
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 2003, 68 (02) :211-239
[5]   DOUBLE PERTURBATION THEORY APPLIED TO FREQUENCY-DEPENDENT POLARIZABILITIES .2. [J].
DEAL, WJ ;
YOUNG, RH ;
KESTNER, NR .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3395-&
[6]   SELF-CONSISTENT PERTURBATION-THEORY GENERALIZATION FOR PERTURBATION-DEPENDENT NON-ORTHOGONAL BASIS SET [J].
DODDS, JL ;
MCWEENY, R ;
SADLEJ, AJ .
MOLECULAR PHYSICS, 1977, 34 (06) :1779-1791
[7]   First-order one-electron properties in the integral-direct coupled cluster singles and doubles model [J].
Halkier, A ;
Koch, H ;
Christiansen, O ;
Jorgensen, P ;
Helgaker, T .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (03) :849-866
[8]  
HELGAKER T, 1997, DALTON AB INITIO ELE
[9]  
Helgaker T., 2002, Molecular Electronic-Structure Theory
[10]   CALCULATIONS OF FREQUENCY-DEPENDENT PROPERTIES BY MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK THEORY [J].
JASZUNSKI, M ;
MCWEENY, R .
MOLECULAR PHYSICS, 1982, 46 (04) :863-873