@article { ISI:000243262300007,
	title = {Acceleration of correlation-corrected vibrational self-consistent field calculation times for large polyatomic molecules},
	journal = {THEORETICAL CHEMISTRY ACCOUNTS},
	volume = {117},
	year = {2007},
	month = {JAN},
	pages = {69-72},
	abstract = {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 wave functions. 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 semiempirical potential surfaces (PM3), ire 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.},
	issn = {1432-881X},
	doi = {10.1007/s00214-006-0132-2},
	author = {Pele, Liat and Brauer, Brina and R Benny Gerber}
}
