非表示:
キーワード:
Vibrational infrared (IR) and Raman spectra; Hartree-Fock (HF); Density Functional Theory (DFT); Møller-Plesset second-order perturbation theory (MP2); Molecular Tailoring Approach (MTA); large molecules
要旨:
The requirement of huge computational resources makes quantum chemical investigations on large molecules prohibitively difficult. In particular, calculating the vibrational IR/Raman spectra of large molecules employing correlated ab initio theory is a herculean task. The present article brings out the utility of our molecular tailoring approach (MTA)-based software for accurate yet economic spectral calculations employing one or more desktop computers. Hartree-Fock and density functional theory-based benchmark calculations on test cases containing over 175 atoms and over 2300 basis functions show excellent agreement with their full calculations (FC) counterparts with large savings in the computer time and memory/hard disk requirements. These savings are even more impressive at MP2 level of theory. Our MTA-based software thus represents an art-of-the-possible for computing vibrational IR/Raman spectra using a handful of desktop machines.
