Title of article
Dynamic polarizability calculation with fragment molecular orbital scheme
Author/Authors
Mochizuki، نويسنده , , Yuji and Ishikawa، نويسنده , , Takeshi and Tanaka، نويسنده , , Kiyoshi and Tokiwa، نويسنده , , Hiroaki and Nakano، نويسنده , , Tatsuya and Tanaka، نويسنده , , Shigenori، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
418
To page
422
Abstract
We have developed a linear response module to evaluate the dynamic polarizability, by accepting the fragment molecular orbital (FMO) scheme proposed by Kitaura. The module is parallelized in an integral-driven fashion with atomic-orbital indices in a local version of abinit-mp program. The error caused by fragmentation was checked through test calculations on the water pentamer and the glycine pentamer. The error is shown to be small even under nonzero frequency, indicating the potential applicability of the FMO-based polarizability evaluation for large molecules.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1917412
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