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Quantum-chemistry on the personal-computer

S. Biskupič, V. Kvasnička, R. Klein, and M. Bittererová

Department of Physical Chemistry, Faculty of Chemical Technology, Slovak Technical University, CS-812 37 Bratislava

 

Abstract: A possibility of very effective application of advanced quantum chemical calculation on the personal computer is discussed. As an example the potential energy curves of the C2 molecule calculated by the many-body perturbation theory up to the 4th order and by the linearized coupled clusters method and 02 molecule calculated by GUGA oriented MCSCF method are presented. The obtained results, in particular, the timing of the implemented correlation energy codes, are very encouraging.

Full paper in Portable Document Format: 444a485.pdf

 

Chemical Papers 44 (4) 485–492 (1990)

Thursday, June 17, 2021

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