TY - JOUR
T1 - Acceleration of correlation-corrected vibrational self-consistent field calculation times for large polyatomic molecules
AU - Pele, Liat
AU - Brauer, Brina
AU - Gerber, R. Benny
PY - 2007/1
Y1 - 2007/1
N2 - Acceleration of the correlation-corrected Vibrational self-consistent field (CC-VSCF) method for anharmonic calculations of vibrational states of polyatomic molecules is described. The acceleration assumes pairwise additive interactions between different normal modes, and employs orthogonality of the single-mode vibrational wavefunctions. This greatly reduces the effort in computing correlation effects between different vibrational modes, which is treated by second order perturbation theory in CC-VSCF. The acceleration can improve the scaling of the overall computational effort from N 6 to N 4, where N is the number of vibrational modes. Sample calculation times, using semi-empirical potential surfaces (PM3), are given for a series of glycine peptides. Large computational acceleration, and significant reduction of the scaling of the effort with system size, is found and discussed.
AB - Acceleration of the correlation-corrected Vibrational self-consistent field (CC-VSCF) method for anharmonic calculations of vibrational states of polyatomic molecules is described. The acceleration assumes pairwise additive interactions between different normal modes, and employs orthogonality of the single-mode vibrational wavefunctions. This greatly reduces the effort in computing correlation effects between different vibrational modes, which is treated by second order perturbation theory in CC-VSCF. The acceleration can improve the scaling of the overall computational effort from N 6 to N 4, where N is the number of vibrational modes. Sample calculation times, using semi-empirical potential surfaces (PM3), are given for a series of glycine peptides. Large computational acceleration, and significant reduction of the scaling of the effort with system size, is found and discussed.
KW - Correlation-corrected vibrational self-consistent field
KW - Normal modes
KW - Vibrational anharmonicity
KW - Vibrational self-consistent field
KW - Vibrational states
UR - http://www.scopus.com/inward/record.url?scp=33751211217&partnerID=8YFLogxK
U2 - 10.1007/s00214-006-0132-2
DO - 10.1007/s00214-006-0132-2
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AN - SCOPUS:33751211217
SN - 1432-881X
VL - 117
SP - 69
EP - 72
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 1
ER -