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
Link To Document :
بازگشت