Ab Initio Calculations in Chemistry after 28 Years

被引：0

作者：

Carsky, Petr ^{[1
]}

Urban, Miroslav ^{[2
]}

机构：

[1] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, VVI, CR-18223 Prague 8, Czech Republic

[2] Comenius Univ, Fac Sci, Dept Phys & Theoret Chen, Bratislava 84215, Slovakia

来源：

CHEMICKE LISTY | 2008年 / 102卷 / 10期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This is an overview of the present state of ab initio quantum chemical calculations and their applications in chemistry for nonspecialists. An outlook for further development in the near future was attempted. Primarily, the following topics were discussed: DFT, electron correlation, attainable accuracy and reliability of calculations, relativistic effects, QM/MM and combined QM and molecular dynamics calculations.

引用

页码：865 / 872

页数：8

共 50 条

[41] Iron isotopic fractionations between species in solution - From ab initio quantum chemistry calculations
Liu, Y.
Tang, M.
GEOCHIMICA ET COSMOCHIMICA ACTA, 2006, 70 (18) : A367 - A367
[42] INCORPORATION OF AB-INITIO MOLECULAR-ORBITAL CALCULATIONS IN THE PHYSICAL-CHEMISTRY COURSES
BROWN, FB
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 131 - CHED
[43] Quantum Chemistry Literature Data Base: Supplement 15 Bibliography of ab initio calculations for 1995
J Molec Struct, (ALL):
[44] Predicting Raman Spectra with ab initio Calculations
光散射学报, 1998, (01) : 8 - 10
[45] Ab initio SCF calculations for azulene and naphthalene
Buenker, R. J.
Peyerimhoff, S. D.
CHEMICAL PHYSICS LETTERS, 1969, 3 (01) : 37 - 42
[46] Ab initio calculations for solid molecular hydrogen
Phys Rev B, 17 (11330):
[47] Ab initio calculations:: A user's guide
Evans, TA
CRYSTAL ENGINEERING: THE DESIGN AND APPLICATION OF FUNCTIONAL SOLIDS, 1999, 539 : 99 - 111
[48] Ab initio calculations of reactions of light nuclei
Hupin, Guillaume
Quaglioni, Sofia
Navratil, Petr
ND 2016: INTERNATIONAL CONFERENCE ON NUCLEAR DATA FOR SCIENCE AND TECHNOLOGY, 2017, 146
[49] Emission spectroscopy and ab initio calculations on IrN
Ram, RS
Liévin, J
Bernath, PF
JOURNAL OF MOLECULAR SPECTROSCOPY, 1999, 197 (02) : 133 - 146
[50] Converged ab initio calculations of heavy nuclei
Miyagi, T.
Stroberg, S. R.
Navratil, P.
Hebeler, K.
Holt, J. D.
PHYSICAL REVIEW C, 2022, 105 (01)

← 1 2 3 4 5 →