I am new in PSI4. I know PSI4 can write output file in Molden format, which can be done by setting MOLDEN_WRITE to be true. It works very well.
I tried to set MOLDEN_WRITE to be true in frequency calculation. I got a file in molden format after the frequency calculation. However, it seems that vibration of the molecule cannot be visualized on Molden 5.0, even though the MOs and charge density can be seen. My input file is as below:
set basis cc-pVDZ
H 0.63109 -0.02651 0.47485
O 0.14793 0.02998 -0.34219
H -0.77901 -0.00348 -0.13266
set molden_write true
Thank you for your answer. I think it may be possible to do so if I can write a program that can output a molden format file for visualization of vibration of atoms. As the psi4 frequency calculation result contains the displacement of atoms at different frequencies. However, I have no idea of the format of a molden file for visualization of vibration. Would you mind telling me where I can get this information?
I learn quantum chemistry by watching your lecture videos on youtube. Then, I got to know PSI4 when I read the notes on your homepage. I love the free software and the course materials, and got very excited when I read your note on how to code Hartree-Fock method. Thanks for making these materials free for everybody in the world.
Sorry for the late reply. I have written a script to read the output file of frequency calculation and generate a molden input file for vibration visualization. My script is not well-written, but it could do the job for me. Thanks for all your comments and advice.freq_gen.py (2.5 KB)