ECONOMICAL GEOMETRY OPTIMIZATION IN 1ST ROW MOLECULES WITH BOND FUNCTION AUGMENTED BASIS SETS

被引：21

作者：

CARLSEN, NR ^{[1
]}

机构：

[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA 2600,ACT,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1977年 / 51卷 / 01期

关键词：

D O I：

10.1016/0009-2614(77)85383-9

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：

引用

页码：192 / 196

页数：5

共 50 条

[31] HARTREE-FOCK AND CI CALCULATIONS ON HOMONUCLEAR DIATOMIC-MOLECULES OF THE 1ST AND 2ND ROW
MCLEAN, AD
LIU, B
CHANDLER, GS
AIP CONFERENCE PROCEEDINGS, 1982, (86) : 90 - 100
[32] ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS
KENDALL, RA
DUNNING, TH
HARRISON, RJ
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09): : 6796 - 6806
[33] Getaway from the Geometry Factor Error in the Molecular Property Calculations: Efficient pecG-n (n=1, 2) Basis Sets for the Geometry Optimization of Molecules Containing Light p Elements
Rusakov, Yuriy Yu.
Rusakova, Irina L.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (15) : 6661 - 6673
[34] MRD-CL POTENTIAL SURFACES USING BALANCED BASIS-SETS .1. 1ST-ROW DIATOMIC HYDRIDES
WRIGHT, JS
WILLIAMS, RJ
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (06): : 2893 - 2902
[35] 1ST ORDER, EXACT PENALTY FUNCTION ALGORITHM FOR EQUALITY CONSTRAINED OPTIMIZATION PROBLEMS
MAYNE, DQ
MARATOS, N
MATHEMATICAL PROGRAMMING, 1979, 16 (03) : 303 - 324
[36] COMBINED BOND POLARIZATION FUNCTION BASIS-SETS FOR ACCURATE ABINITIO CALCULATION OF THE DISSOCIATION-ENERGIES OF AHN MOLECULES (A = LI TO F)
MARTIN, JML
FRANCOIS, JP
GIJBELS, R
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (02) : 152 - 162
[37] ELECTRIC-FIELD EFFECTS ON THE MAGNETIC SHIELDING OF 1ST AND 2ND ROW NUCLEI IN SOME SIMPLE MOLECULES
GRAYSON, M
RAYNES, WT
CHEMICAL PHYSICS LETTERS, 1993, 214 (05) : 473 - 480
[38] CUSPED-GAUSSIAN MOLECULAR WAVE-FUNCTIONS .3. BASIS-SETS FOR THE 1ST-ROW ATOMS
STEINER, E
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1980, 76 : 391 - 404
[39] Geometry optimization of supersonic wind tunnel nozzle (1st report, development of optimization method focused on the flow characteristics in the nozzle)
Nomura, Ryo
Kawamoto, Hideki
Yoshida, Hidenori
Yoneda, Takeshi
Aoki, Shigeru
Nippon Kikai Gakkai Ronbunshu, B Hen/Transactions of the Japan Society of Mechanical Engineers, Part B, 2003, 69 (680): : 854 - 860
[40] BOND DISTANCES AND ESTIMATED BENDING FREQUENCIES OF SOME 1ST ROW TRANSITION-METAL DIHALIDES - ELECTRON-DIFFRACTION STUDIES
HARGITTAI, I
TREMMEL, J
COORDINATION CHEMISTRY REVIEWS, 1976, 18 (02) : 257 - 271

← 1 2 3 4 5 →