Correction vector method for exact dynamic NLO coefficients in restricted configuration space

S. Ramasesha; Z. Shuai; J. L. Brédas

doi:10.1016/0009-2614(95)00993-E

Correction vector method for exact dynamic NLO coefficients in restricted configuration space

S. Ramasesha^*, Z. Shuai, J. L. Brédas

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

45 Scopus citations

Abstract

The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the full-space NLO coefficients from the correction vector method in a CI space of 1347 configurations shows that the SOS technique with 50 excited states for para-nitroaniline gives reliable α and β values, but the γ value is off by more than a factor of 2 for the dominant components. The correction vector technique, besides being exact in the chosen CI space, is also computationally more efficient than the truncated SOS technique.

Original language	English (US)
Pages (from-to)	224-229
Number of pages	6
Journal	Chemical Physics Letters
Volume	245
Issue number	2-3
DOIs	https://doi.org/10.1016/0009-2614(95)00993-E
State	Published - Oct 27 1995
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Correction vector method for exact dynamic NLO coefficients in restricted configuration space",

abstract = "The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the full-space NLO coefficients from the correction vector method in a CI space of 1347 configurations shows that the SOS technique with 50 excited states for para-nitroaniline gives reliable α and β values, but the γ value is off by more than a factor of 2 for the dominant components. The correction vector technique, besides being exact in the chosen CI space, is also computationally more efficient than the truncated SOS technique.",

author = "S. Ramasesha and Z. Shuai and Br{\'e}das, {J. L.}",

year = "1995",

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doi = "10.1016/0009-2614(95)00993-E",

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T1 - Correction vector method for exact dynamic NLO coefficients in restricted configuration space

AU - Ramasesha, S.

AU - Shuai, Z.

AU - Brédas, J. L.

PY - 1995/10/27

Y1 - 1995/10/27

N2 - The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the full-space NLO coefficients from the correction vector method in a CI space of 1347 configurations shows that the SOS technique with 50 excited states for para-nitroaniline gives reliable α and β values, but the γ value is off by more than a factor of 2 for the dominant components. The correction vector technique, besides being exact in the chosen CI space, is also computationally more efficient than the truncated SOS technique.

AB - The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the full-space NLO coefficients from the correction vector method in a CI space of 1347 configurations shows that the SOS technique with 50 excited states for para-nitroaniline gives reliable α and β values, but the γ value is off by more than a factor of 2 for the dominant components. The correction vector technique, besides being exact in the chosen CI space, is also computationally more efficient than the truncated SOS technique.

UR - http://www.scopus.com/inward/record.url?scp=0000425654&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(95)00993-E

DO - 10.1016/0009-2614(95)00993-E

M3 - Article

AN - SCOPUS:0000425654

SN - 0009-2614

VL - 245

SP - 224

EP - 229

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2-3

ER -

Correction vector method for exact dynamic NLO coefficients in restricted configuration space

Abstract

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