Frequency-dependent polarizability of -CC- linked para-nitroaniline monomer through pentamer

Jeff Nichols; Jack Simons

doi:10.1016/0009-2614(93)87055-8

Frequency-dependent polarizability of -CC- linked para-nitroaniline monomer through pentamer

Jeff Nichols, Jack Simons

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

3 Scopus citations

Abstract

Using atomic orbital basis sets calibrated in an earlier study on the monomer and dimer and employing the direct atomic-integral driven strategy of the DISCO program package, we performed self-consistent field level calculations of the frequency-dependent polarizabilities of the monomer through pentamer of -CC- linked para-nitroaniline. These computations, which were performed in parallel using seven IBM RS6000 model 560 workstations, involved up to 612 atomic basis functions and 10¹¹ two-electron integrals, and required solution of linear response equations whose dimensions ranged up to 132000.

Original language	English
Pages (from-to)	471-476
Number of pages	6
Journal	Chemical Physics Letters
Volume	210
Issue number	4-6
DOIs	https://doi.org/10.1016/0009-2614(93)87055-8
State	Published - Jul 30 1993
Externally published	Yes

Funding

This work was supported by the Office of Naval Research and by the National Science Foundation, Grant No. CHE9116286. We wish to thank the Utah Supercomputing Institute for staff and computer resources. In particular we wish to thank USI for early access and several weeks of dedicated time on the newly acquired cluster of RISC System 6000 workstations.

Funders	Funder number
National Science Foundation	CHE9116286
Office of Naval Research

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AB - Using atomic orbital basis sets calibrated in an earlier study on the monomer and dimer and employing the direct atomic-integral driven strategy of the DISCO program package, we performed self-consistent field level calculations of the frequency-dependent polarizabilities of the monomer through pentamer of -CC- linked para-nitroaniline. These computations, which were performed in parallel using seven IBM RS6000 model 560 workstations, involved up to 612 atomic basis functions and 1011 two-electron integrals, and required solution of linear response equations whose dimensions ranged up to 132000.

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Frequency-dependent polarizability of -CC- linked para-nitroaniline monomer through pentamer

Abstract

Funding

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