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07 июля 2011 г.
This is a manual for one of the widely used powerful Computational Quantum Chemistry package for ab initio calculations. It explains how to prepare input, read output and key words for – HF-SCF; – DFT; – frequency calculations (IR, Raman spectra); – geometry optimization; – RI-DFT [Ridft, Aoforce, Escf] – MP2 [Mpgrad] – RI-MP2 [Rimp2] – stability analysis [Escf] – electronic excitations by CIS, RPA, TD-DFT [Escf] – excited state structures and p...