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Quantum chemical calculations on large molecular systems: development of a plug-in utility

Rahalkar, Anuja Padmanabh

Quantum chemical calculations on large molecular systems: development of a plug-in utility Rahalkar, Anuja Padmanabh - Pune Savitribai Phule Pune University 2011

Subjects--Index Terms: Chemistry||Hartree-Fock theory||Geometry||GAMESS||MTA||Algorithm

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Savitribai Phule Pune University, Pune

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Quantum chemical calculations on large molecular systems: development of a plug-in utility