Thanks Andrei Kind Regards 2010/10/12 <[email protected]>
> > Dears Siesta Users > > > > I am new using siesta and doing some tests I have the following question > > ¿How I can obtain the vibrational frequencies with siesta? This step is > > carried out in the optimization of geometry or it is a different step. I > > read the manual and I found that siesta can calculate the constants of > > force > > and utilizing the program Vibra to examine the output file. However even > I > > am confused: Does Siesta calculate the vibrational frequencies or I > must > > obtain them from other package (Vibra for example)? > > Dear Diego: > Siesta produces force constants and stores them > in the .FC file. This is a special calculation, done in "FC" regime > (Type of Ryn) after you achieved the geometry optimization > (which is done in the "CG" regime). Then, in order to get frequencies, > you must ran Vibra. > > Best regards > > Andrei Postnikov > > -- Diego Cortés A. Laboratorio de Química Teórica Facultad de Química y Biología USACH 7181138 08-2034358
