Implementation of Divide-and-Conquer (DC) Electronic Structure Code to GAMESS Program Package

Masato KOBAYASHIa, b, Tomoko AKAMAa and Hiromi NAKAIa*

aDepartment of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University
Okubo 3-4-1, Shinjuku-ku, Tokyo 169-8555, JAPAN
bDepartment of Theoretical and Computational Molecular Science, Institute for Molecular Science
Nishigo-Naka 38, Myodaiji, Okazaki, Aichi 444-8585, JAPAN

(Received: September 29, 2008; Accepted for publication: October 24, 2008; Advance publication: November 25, 2008)

The divide-and-conquer (DC) linear-scaling electronic structure method has been applied mainly to pure density functional theory (DFT) or semi-empirical molecular orbital (MO) calculations. The authors have applied the DC method to the Hartree-Fock (HF) and hybrid DFT calculations and confirmed its reliability and efficiency. In addition, they have developed a linear-scaling post-HF algorithm using subsystem orbitals obtained from DC-HF calculation by virtue of the idea of energy density analysis (EDA) and have shown its efficiency by applying it to second-order perturbation (MP2) and coupled-cluster (CCSD) calculations. In our group, these methods are implemented in the GAMESS quantum chemistry program and can easily be executed by slightly modifying the standard input file. In this paper, we describe the implementation and capabilities of our DC program on GAMESS and report the method to execute and the results of the calculations.

Keywords: Divide-and-conquer method, Linear-scaling calculation, Large system calculation, GAMESS, Post-Hartree-Fock calculation, Electron correlation

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