• формат pdf
  • размер 1.6 МБ
  • добавлен 07 июля 2011 г.
Turbomole User's Manual for ab initio calculations
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
– 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 properties with CIS, RPA, TD-DFT [Egrad]
– RI-CC2 [Ricc2]
– analytical second derivatives (force fields) [Aoforce]
– RI-JK [Ridft]
– NMR chemical shifts [Mpshift]
– parallel DFT [Ridft]
– geometry optimization in redundant inteal coordinates [Relax]
– RI integral evaluation
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