Title of article
Fragment molecular orbital calculations on large scale systems containing heavy metal atom
Author/Authors
Ishikawa، نويسنده , , Takeshi and Mochizuki، نويسنده , , Yuji and Nakano، نويسنده , , Tatsuya and Amari، نويسنده , , Shinji and Mori، نويسنده , , Hirotoshi and Honda، نويسنده , , Hiroaki and Fujita، نويسنده , , Takatoshi and Tokiwa، نويسنده , , Hiroaki and Tanaka، نويسنده , , Shigenori and Komeiji، نويسنده , , Yuto and Fukuzawa، نويسنده , , Kaori and Tanaka، نويسنده , , Kiyoshi and Miyoshi، نويسنده , , Eisak، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
7
From page
159
To page
165
Abstract
We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated with 256 water molecules at the second-order Møller–Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1919578
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