NON-BORN-OPPENHEIMER VARIATIONAL CALCULATIONS OF ATOMS AND MOLECULES WITH EXPLICITLY CORRELATED GAUSSIAN BASIS FUNCTIONS

被引:93
作者
Bubin, Sergiy [1 ,2 ]
Cafiero, Mauricio [3 ]
Adamowicz, Ludwik [1 ,2 ]
机构
[1] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA
[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
[3] Rhodes Coll, Dept Chem, Memphis, TN 38112 USA
来源
ADVANCES IN CHEMICAL PHYSICS, VOL 131 | 2005年 / 131卷
关键词
D O I
10.1002/0471739464.ch6
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
[No abstract available]
引用
收藏
页码:377 / 475
页数:99
相关论文
共 146 条
[2]  
ADAMOWICZ L, 1978, ACTA PHYS POL A, V54, P73
[3]  
ADAMOWICZ L, 1978, ACTA PHYS POL A, V53, P471
[4]   COMPARATIVE ANALYSIS OF PAIR EQUATIONS FOR H-2 MOLECULE [J].
ADAMOWICZ, L .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 13 (03) :265-270
[5]   PERTURBATION CALCULATION OF MOLECULAR CORRELATION ENERGY USING GAUSSIAN-TYPE GEMINALS - 2ND-ORDER PAIR ENERGIES OF LIH AND BH [J].
ADAMOWICZ, L ;
SADLEJ, AJ .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (09) :3992-4000
[6]   2ND-ORDER CORRELATION CORRECTION TO COUPLED HARTREE-FOCK POLARIZABILITY OF BE [J].
ADAMOWICZ, L ;
SADLEJ, AJ .
CHEMICAL PHYSICS LETTERS, 1978, 53 (02) :377-381
[7]   GAUSSIAN GEMINAL BASIS SET OPTIMIZATION WITH CRUDE SCF REFERENCE STATE [J].
ADAMOWICZ, L ;
SADLEJ, AJ .
CHEMICAL PHYSICS LETTERS, 1977, 48 (02) :305-310
[8]  
ADAMOWICZ L, 1977, J CHEM PHYS, V67, P4298, DOI 10.1063/1.435370
[9]   Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis [J].
Agarwal, PK ;
Billeter, SR ;
Hammes-Schiffer, S .
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (12) :3283-3293
[10]   Network of coupled promoting motions in enzyme catalysis [J].
Agarwal, PK ;
Billeter, SR ;
Rajagopalan, PTR ;
Benkovic, SJ ;
Hammes-Schiffer, S .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2002, 99 (05) :2794-2799