Multiwfn forum

Mohammad

Member

Registered: 2019-12-29

Posts: 2

problem loading demon.mol files in Multiwfn

After loading deMon.mol (calculated by deMon2k software) file into the Multiwfn, program stop working withouth any warning.

https://i.postimg.cc/Y0j2Tn0N/wfn.jpg

Last edited by Mohammad (2019-12-29 15:10:52)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: problem loading demon.mol files in Multiwfn

I didn't test compatibility between Multiwfn and .wfn file produced by Demon2k. Since Multiwfn is able to normally load .wfn file generated by almost all quantum chemistry codes, I think the crash comes from the fact that the format of .wfn file produced by Demon2k is non-standard.

Since according to my test, Multiwfn can normally load the .molden file generated by Demon2k, and .molden file carries more information (basis function information and virtual MOs) than .wfn file, making more functions of Multiwfn are available, I strongly suggest you use .molden file instead.

(If you really need .wfn file due to some special reasons, you can use Multiwfn load .molden file, and then choose subfunction 2 of main function 100 to export the loaded wavefunction to .wfn file)

Mohammad

Member

Registered: 2019-12-29

Posts: 2

Re: problem loading demon.mol files in Multiwfn

Tank you so much for you'r answer. but I can't do it. I think it's related to the memory “ompstacksize” . Can I send you my file to check it?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: problem loading demon.mol files in Multiwfn

Tank you so much for you'r answer. but I can't do it. I think it's related to the memory “ompstacksize” . Can I send you my file to check it?

Yes, you can send your file to my E-mail box (see first page of multiwfn manual), I will check it. Please also clearly indicate the version and platform of Multiwfn you are currently using.