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Dear Tian,
Thanks a lot for your help. I have configured the system exactly according to the introduction in section 2.1.2 and now it works very well.
Best regards,
Wenjian
Dear Tian,
Thank you so much for your suggestions. I′m a CentOS Linux user and I have added stacksize line to the .bashrc file and applied ORCA 4.1.2 to have a try. It shows the same issue that the job crashes at the step of generating density matrix. But it works for a small molecule of PhOH. I send the molden file to your email. Thanks a lot for help.
Best regards,
Wenjian
Hi,
I want to calculate partial charges of atoms in a large molecule. I obtain the molden file from orca_2mkl (version 4.0.1) and try to run in the HPC platform. It crashes at loading the molden file at the step of generating density matrix... I have tried tests on small molecules (i.e. CO and PhOH), and they have been done successfully without any problem (AIM and ADCH). I hope I can have some suggestions from you about this issue.
Kind regards,
wenjian
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