A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions

被引：115

作者：

Kollwitz, M ^{[1
]}

Gauss, J ^{[1
]}

机构：

[1] UNIV MAINZ,INST PHYS CHEM,D-55099 MAINZ,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 260卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(96)00897-4

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 direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H9+) and anthracenium cation (C14H11+) involving up to 288 basis functions demonstrate the applicability of the direct GIAO-MBPT(2) program for reliable prediction of NMR chemical shifts in larger molecules.

引用

页码：639 / 646

页数：8

共 15 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE
AHLRICHS, R
BAR, M
HASER, M
HORN, H
KOLMEL, C
[J]. CHEMICAL PHYSICS LETTERS, 1989, 162 (03) : 165 - 169
[2] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS
ALMLOF, J
FAEGRI, K
KORSELL, K
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) : 385 - 399
[3] ACCURATE CALCULATION OF NMR CHEMICAL-SHIFTS
GAUSS, J
[J]. BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1995, 99 (08): : 1001 - 1008
[4] CALCULATION OF NMR CHEMICAL-SHIFTS AT 2ND-ORDER MANY-BODY PERTURBATION-THEORY USING GAUGE-INCLUDING ATOMIC ORBITALS
GAUSS, J
[J]. CHEMICAL PHYSICS LETTERS, 1992, 191 (06) : 614 - 620
[5] Perturbative treatment of triple excitations in coupled-cluster calculations of nuclear magnetic shielding constants
Gauss, J
Stanton, JF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (07) : 2574 - 2583
[6] EFFECTS OF ELECTRON CORRELATION IN THE CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS
GAUSS, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (05) : 3629 - 3643
[7] SEMIDIRECT MP2 GRADIENT EVALUATION ON WORKSTATION COMPUTERS - THE MPGRAD PROGRAM
HAASE, F
AHLRICHS, R
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (08) : 907 - 912
[8] ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
HANDY, NC
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (11) : 5031 - 5033
[9] DIRECT COMPUTATION OF 2ND-ORDER SCF PROPERTIES OF LARGE MOLECULES ON WORKSTATION COMPUTERS WITH AN APPLICATION TO LARGE CARBON CLUSTERS
HASER, M
AHLRICHS, R
BARON, HP
WEIS, P
HORN, H
[J]. THEORETICA CHIMICA ACTA, 1992, 83 (5-6): : 455 - 470
[10] Malkin V. G., 1995, MODERN DENSITY FUNCT

← 1 2 →