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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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