• формат pdf
  • размер 3.08 МБ
  • добавлен 07 июля 2011 г.
Turbomole Tutorial
This tutorial gives short description on how to prepare step by step, set up and submit calculations using one of the most powerful Computational Quantum Chemistry program - Turbomole.
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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...