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#1 Re: Quantum Chemistry ? **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02 ? 2025-05-19 18:31:01
Dear Tian,
But I need the frequency values and the thermodynamic quantities G and H, although they are not displayed in the output.
#2 Quantum Chemistry ? **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02 ? 2025-05-19 08:37:24
- Driss
- Replies: 3
Dear Tian,
I would like to perform a frequency calculation for a molecule that has already been optimized, using Gaussian.
The keywords I used are:
#p freq mpw1pw91/6-31g(d) scrf=(iefpcm, solvent=dichloromethane)
However, the calculation gives me this error.
What should I do?
Thank you in advance
#3 Quantum Chemistry ? Theoretical calculation at high pressures with xp-pcm model ? 2024-08-30 18:04:50
- Driss
- Replies: 1
Dear Dr. Tian,
Is there a simple program or script to perform theoretical calculations at high pressures using the XP-PCM model?
Thank you.
Pages: 1