Theoretical investigation of excited states of molecules. An application on the nitrogen molecule

被引：0
作者：
E. San Fabián
L. Pastor-Abia
机构：
[1] Universidad de Alicante,Departamento de Química Física
来源：
Theoretical Chemistry Accounts | 2007年 / 118卷
关键词：
Excited states; Correlation energy; DFT; Multi-referencial wavefunctions;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Diverse existing lines for the calculation of excited states are exposed, with an emphasis on those methods that consider both types of correlation energy: the dynamic and the non-dynamic one. We analyze the possibility of to calculate the dynamic correlation energy using a correlation energy density functional applied to a multi-determinantal wavefunction, which would include the non-dynamic correlation energy, versus the use of mono-determinantal wavefunctions, which are not able to include the long-range correlation energy, and versus the use of variational or perturbative calculations from multi-determinantal wavefunctions, with their excessive computational cost. The results obtained with several methods are compared.
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页码：637 / 642
页数：5
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