Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Ishikawa T; Mochizuki Y; Nakano T; Amari S; Mori H; Honda H; Fujita T; Tokiwa H; Tanaka S; Komeiji Y; Fukuzawa K; Tanaka K; Miyoshi E

Chemical Physics Letters, Vol.427, No.1-3, 159-165, 2006

DOI10.1016/j.cplett.2006.06.103 Export Citation

Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Ishikawa T, Mochizuki Y, Nakano T, Amari S, Mori H, Honda H, Fujita T, Tokiwa H, Tanaka S, Komeiji Y, Fukuzawa K, Tanaka K, Miyoshi E

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 Moller-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. (c) 2006 Elsevier B.V. All rights reserved.