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  • Title: Fast vibrational self-consistent field calculations through a reduced mode-mode coupling scheme.
    Author: Benoit DM.
    Journal: J Chem Phys; 2004 Jan 08; 120(2):562-73. PubMed ID: 15267890.
    Abstract:
    We present a new methodology to perform fast correlation-corrected vibrational self-consistent field (CC-VSCF) calculations using ab initio potential energy points calculated on the fly. Our method is based on the replacement of all-electron basis sets with a pseudo-potential basis for heavy atoms, and on an efficient reduction of the number of pair-coupling elements used in the CC-VSCF procedure. The method is applied to several test systems: H2O, NH3, and CH4, where it proves to be efficient, providing a speedup factor of 2 compared to a standard CC-VSCF calculation. We also apply our technique to the simulation of the vibrational spectrum of ethane and show that very accurate results can be obtained with a substantial speedup for this system.
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