Importance of self-interaction-error removal in density functional calculations on water cluster anions

被引：0

作者：

Department of Physics, University of Texas at El Paso, El Paso ^{[1
]}

79968, United States

不详 ^{[2
]}

79968, United States

不详 ^{[3
]}

48859, United States

不详 ^{[4
]}

C.P. 98060, Mexico

机构：

来源：

Phys. Chem. Chem. Phys. | 1600年 / 7卷 / 3789-3799期

关键词：

Number:; -; Acronym:; NSF; Sponsor: National Science Foundation; SC; Sponsor: Office of Science;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Isomers

引用

共 50 条

[41] Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives
Pecul, M
CHEMICAL PHYSICS LETTERS, 2005, 404 (1-3) : 217 - 226
[42] The importance of dispersion interactions in density-functional theory (DFT) calculations
Freindorf, Marek
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
[43] Density functional calculations with configuration interaction for the excited states of molecules
Grimme, S.
Chemical Physics Letters, 259 (1-2):
[44] Density functional calculations with configuration interaction for the excited states of molecules
Grimme, S
CHEMICAL PHYSICS LETTERS, 1996, 259 (1-2) : 128 - 137
[45] The self-interaction error and the description of non-dynamic electron correlation in density functional theory
Grafenstein, Jurgen
Cremer, Dieter
THEORETICAL CHEMISTRY ACCOUNTS, 2009, 123 (3-4) : 171 - 182
[46] The self-interaction error and the description of non-dynamic electron correlation in density functional theory
Jürgen Gräfenstein
Dieter Cremer
Theoretical Chemistry Accounts, 2009, 123 : 171 - 182
[47] Computing gold cluster energies with density functional theory: the importance of correlation
Ferrari, Piero
Hansen, Klavs
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (27) : 14830 - 14835
[48] Density functional calculations on dissociation reactions of radical anions of 5-fluorouracil derivatives
Borosky, GL
Pierini, AB
ORGANIC & BIOMOLECULAR CHEMISTRY, 2005, 3 (04) : 649 - 653
[49] Electronic structures and geometries of C-60 anions via density functional calculations
Green, WH
Gorun, SM
Fitzgerald, G
Fowler, PW
Ceulemans, A
Titeca, BC
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (36): : 14892 - 14898
[50] THE INFLUENCE OF SELF-CONSISTENCY ON NONLOCAL DENSITY FUNCTIONAL CALCULATIONS
FAN, LY
ZIEGLER, T
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (09): : 6057 - 6063

← 1 2 3 4 5 →