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2. Nonlinear molecular properties using biorthogonal response approach.

Author

Vaval, Nayana, Ghose, Keya Basu, and Pal, Sourav

Subjects
*CLUSTER theory (Nuclear physics), *BIORTHOGONAL systems, *POLARIZABILITY (Electricity)
Abstract

In this paper, we report the use of extended coupled cluster functional of Arponen, Bishop, and co-workers to implement a stationary biorthogonal response approach. The objective of this is to calculate nonlinear molecular properties like hyperpolarizability, etc. in a more convenient way. [ABSTRACT FROM AUTHOR]

Published
1994
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3. Correlated static–exchange interaction calculation for e-+N2 scattering using the coupled cluster techniquea).

Author

Ghose, Keya Basu, Pal, Sourav, and Meyer, H.-D.

Subjects
*SCATTERING (Physics), *STATICS, *ELECTRON-molecule scattering, *GREEN'S functions, *CLUSTER theory (Nuclear physics)
Abstract

The correlation contribution to the static–exchange interaction potential (ΔVSE) appears as an important quantity in the electron molecule scattering calculations. We have shown that the single and double excitation configuration interaction (CISD) method does not give reliable results for ΔVSE. Only properly chosen multireference CISD calculation or Green’s function based calculations were found to be reliable. In this paper we carry out the coupled cluster (CC) calculations to test whether good results are obtained or not. The CC method will also help us to identify the important contributions to ΔVSE and to understand why a low order CI performs poorly. [ABSTRACT FROM AUTHOR]

Published
1993
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