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SIMPLE PROCEDURE FOR THE IMPROVEMENT OF CL CONVERGENCE IN MOLECULAR-SYSTEMS
被引:26
作者
:
COOPER, IL
论文数:
0
引用数:
0
h-index:
0
机构:
School of Chemistry, The University, Newcastle upon Tyne
COOPER, IL
POUNDER, CNM
论文数:
0
引用数:
0
h-index:
0
机构:
School of Chemistry, The University, Newcastle upon Tyne
POUNDER, CNM
机构
:
[1]
School of Chemistry, The University, Newcastle upon Tyne
[2]
Department of Chemistry, The University, Edinburgh
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1979年
/ 71卷
/ 02期
关键词
:
D O I
:
10.1063/1.438386
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
:
A simple scheme for the construction of improved virtual Orbitals for use in SCF + CI wave functions is described and applied to the HCN molecule. The resultant CI energy lies well below that obtained from the use of those natural Orbitals constructed from the one-electron density arising from an identical CI calculation with the canonical SCF Orbitals. The method relies, for its applicability, on the use of a CI wave function containing only a limited number of nondiagonal double excitations, and should therefore have considerable potential in the application of CI methods to larger molecules, where the incorporation of all double excitations into the wave function is unrealistic. © 1979 American Institute of Physics.
引用
收藏
页码:957 / 960
页数:4
相关论文
共 21 条
[21]
ROTATIONAL CONSTANTS FOR HCN AND DCN
WINNEWIS.G
论文数:
0
引用数:
0
h-index:
0
WINNEWIS.G
MAKI, AG
论文数:
0
引用数:
0
h-index:
0
MAKI, AG
JOHNSON, DR
论文数:
0
引用数:
0
h-index:
0
JOHNSON, DR
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1971,
39
(01)
: 149
-
&
←
1
2
3
→
共 21 条
[21]
ROTATIONAL CONSTANTS FOR HCN AND DCN
WINNEWIS.G
论文数:
0
引用数:
0
h-index:
0
WINNEWIS.G
MAKI, AG
论文数:
0
引用数:
0
h-index:
0
MAKI, AG
JOHNSON, DR
论文数:
0
引用数:
0
h-index:
0
JOHNSON, DR
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1971,
39
(01)
: 149
-
&
←
1
2
3
→