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zorkzou / Molden2AIM

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
MIT License
52 stars 15 forks source link

Segmentation fault: 11 #4

Open Karen-yx opened 7 years ago

Karen-yx commented 7 years ago

Hi Wenli! I would like to convert an .molden to .wfn, but I got the following error message on a MacOX: Segmentation fault: 11

I compiled the file with gfortran. Is there a way to solve the problem? Thank you.

Karen-yx commented 7 years ago

Problem solved! I switched to another version of gfortran and compiled the file again. It worked!

zorkzou commented 7 years ago

OK. Thanks!

On 8/19/17, Karen-yx notifications@github.com wrote:

Problem solved! I switched to another version of gfortran and compiled the file again. It worked!

-- You are receiving this because you are subscribed to this thread. Reply to this email directly or view it on GitHub: https://github.com/zorkzou/Molden2AIM/issues/4#issuecomment-323462942

Karen-yx commented 7 years ago

I had a another problem properly converting an Orca output to wfn. It was an unrestricted openshell system so that Orca couldn't convert it to wfn by itself. So I created a molden file using orca's built-in command line and used Molden2AIM to generate the wfn for AIM analysis. However, the AIMAII output showed that all the electrons are alpha electrons and no beta electron exists. What do you suggest that I do then?

zorkzou commented 7 years ago

Hello, there is no alpha/beta information in the wfn format. Please try a wfx file.

On Wed, Aug 30, 2017 at 3:34 AM, Karen-yx notifications@github.com wrote:

I had a another problem properly converting an Orca output to wfn. It was an unrestricted openshell system so that Orca couldn't convert it to wfn by itself. So I created a molden file using orca's built-in command line and used Molden2AIM to generate the wfn for AIM analysis. However, the AIMAII output showed that all the electrons are alpha electrons and no beta electron exists. What do you suggest that I do then?

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/4#issuecomment-325774969, or mute the thread https://github.com/notifications/unsubscribe-auth/AOKCh25p7rtLOvDsRtv9ClK3iuLuGlVqks5sdGfVgaJpZM4O8BGq .

Karen-yx commented 7 years ago

It worked! Thank you so much!