Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”Pulay P (1969) Mol Phys 17: 197–204

被引：0

作者：

H. Bernhard Schlegel

机构：

[1] Department of Chemistry,

[2] Wayne State University,undefined

[3] Detroit,undefined

[4] MI 48202,undefined

[5] USA,undefined

来源：

Theoretical Chemistry Accounts | 2000年 / 103卷

关键词：

Key words: Gradients – Force constants – Hessians – Energy derivatives – Geometry optimization;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

This article provides an outline of the title paper by Peter Pulay and discusses some of the methodology that grew from it, and the impact that it has had on the development of computational chemistry.

引用

页码：294 / 296

页数：2

共 7 条

[1] Perspective on "Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules.: I.: Theory" -: !Pulay P (1969) Mol Phys 17:197-204
Schlegel, HB
THEORETICAL CHEMISTRY ACCOUNTS, 2000, 103 (3-4) : 294 - 296
[2] Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules.: I.: Theory (Reprinted from Molecular Physics, vol 17, pg 197-204, 1969)
Pulay, P
MOLECULAR PHYSICS, 2002, 100 (01) : 57 - 62
[3] Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules.: I.: Theory -: Comment
Schaefer, HF
MOLECULAR PHYSICS, 2002, 100 (01) : 55 - 55
[4] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
MOLECULAR PHYSICS, 1969, 17 (02) : 197 - &
[5] AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .2. FORCE CONSTANTS OF WATER
PULAY, P
MOLECULAR PHYSICS, 1970, 18 (04) : 473 - &
[6] CITATION CLASSIC - ABINITIO CALCULATION OF FORCE-CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC-MOLECULES .1. THEORY
PULAY, P
CURRENT CONTENTS/ENGINEERING TECHNOLOGY & APPLIED SCIENCES, 1988, (18): : 18 - 18
[7] CITATION CLASSIC - ABINITIO CALCULATION OF FORCE-CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC-MOLECULES .1. THEORY
PULAY, P
CURRENT CONTENTS/PHYSICAL CHEMICAL & EARTH SCIENCES, 1988, (18): : 18 - 18

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