Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules

被引：0
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作者：
Subodh S Khire
Nityananda Sahu
Shridhar R Gadre
机构：
[1] Savitribai Phule Pune University,Interdisciplinary School of Scientific Computing
[2] Max Planck Institute für Kohlenforschung,undefined
来源：
Journal of Chemical Sciences | 2018年 / 130卷
关键词：
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;
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