Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme

Author： Mochizuki Yuji Tanaka Kiyoshi Yamashita Katsumi Ishikawa Takeshi Nakano Tatsuya Amari Shinji Segawa Katsunori Murase Tadashi Tokiwa Hiroaki Sakurai Minoru

Publisher： Springer Publishing Company

ISSN： 1432-881X

Source： Theoretical Chemistry Accounts, Vol.117, Iss.4, 2007-04, pp. : 541-553

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme

By Mochizuki Yuji

Theoretical Chemistry Accounts, Vol. 112, Iss. 5-6, 2004-12 ,pp. : 442-452

Springer Publishing Company

Access to resources Recommend Favorite

“Edge” or “Vertex” Inversion at Phosphorus in the cis-trans Isomerization of Diazadiphosphetidines? Model MNDO and ab initio Molecular Orbital Calculations

By Silaghi-Dumitrescu Ioan Lara-Ochoa Francisco Haiduc Ionel

Main Group Chemistry, Vol. 2, Iss. 4, 1998-10 ,pp. : 309-314

Taylor & Francis Ltd

Access to resources Recommend Favorite

ANALYSIS OF MUTAGENICITY OF NITROBENZANTHRONES BY MOLECULAR ORBITAL CALCULATIONS

By Onozato Mayu Ohshima Shigeru

Polycyclic Aromatic Compounds, Vol. 26, Iss. 2, 2006-03 ,pp. : 93-101

Taylor & Francis Ltd

Access to resources Recommend Favorite

ANALYSIS OF THE METABOLIC TRANSFORMATION OF MUTAGENIC NITROBENZOBENZANTHRONES BY MOLECULAR ORBITAL CALCULATIONS

By Ohshima Shigeru

Polycyclic Aromatic Compounds, Vol. 28, Iss. 4-5, 2008-08 ,pp. : 418-433

Taylor & Francis Ltd

Access to resources Recommend Favorite

ANALYSIS OF THE METABOLIC TRANSFORMATION OF HETEROCYCLIC AMINES BY MOLECULAR ORBITAL CALCULATIONS

By Ohshima Shigeru Onozato Mayu Ohtsuki Takayuki

Polycyclic Aromatic Compounds, Vol. 24, Iss. 4-5, 2004-01 ,pp. : 375-384

Taylor & Francis Ltd

Access to resources Recommend Favorite