Ab initio NMR spectra for molecular systems with a thousand and more atoms: A linear scaling method

被引：120

作者：

Ochsenfeld, C ^{[1
]}

Kussmann, J ^{[1
]}

Koziol, F ^{[1
]}

机构：

[1] Univ Tubingen, Inst Phys & Theoret Chem, Abt Theoret Chem, D-72076 Tubingen, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 34期

关键词：

D O I：

10.1002/anie.200460336

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A method for the calculation of NMR shieldings is presented, which allows for the first time the study of molecular systems with one thousand and more atoms at the ab initio level (see picture), by reducing the computational scaling from cubic to linear. This opens new possibilities for the often difficult assignment of experimental NMR spectra.

引用

页码：4485 / 4489

页数：5

共 35 条

[31] Efficient evaluation of the Coulomb force in density-functional theory calculations [J].

Shao, YH ;

White, CA ;

Head-Gordon, M .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (15) :6572-6577

[32] Achieving linear scaling for the electronic quantum coulomb problem [J].

Strain, MC ;

Scuseria, GE ;

Frisch, MJ .

SCIENCE, 1996, 271 (5245) :51-53

[33] THE CONTINUOUS FAST MULTIPOLE METHOD [J].

WHITE, CA ;

JOHNSON, BG ;

GILL, PMW ;

HEADGORDON, M .

CHEMICAL PHYSICS LETTERS, 1994, 230 (1-2) :8-16

[34] EFFICIENT IMPLEMENTATION OF THE GAUGE-INDEPENDENT ATOMIC ORBITAL METHOD FOR NMR CHEMICAL-SHIFT CALCULATIONS [J].

WOLINSKI, K ;

HINTON, JF ;

PULAY, P .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (23) :8251-8260

[35] NMR studies of structure and function of biological macromolecules (Nobel Lecture) [J].

Wüthrich, K .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2003, 42 (29) :3340-3363

← 1 2 3 4 →