Multiwfn forum

mverissi

Member

Registered: 2022-02-19

Posts: 8

Bug in conversion from molden input format to .wfx?

Dear all,

I am converting Orca (5.0.3) gbw files from unrestricted DFT calculations in molecules to Gaussian wfx, as an input to calculations of partial charges using the DDEC6 method. Orca produces wfx files, but then the DDEC6 code complains about accuracy issues. Therefore, I converted the ORCA gbw file to the molden input format using orca_2mkl, and subsequently I converted the resulting molden input file to Gaussian wfx using Multiwfn. I used both my own compiled version for Mac, about which I have posted earlier in the forum, and the Multiwfn 3.7 pre-compiled binary for Linux.

The conversion works fine, except for one section of the .wfx file, the one containing the charge of the molecule:

<Net Charge>
******
</Net Charge>

for both my own compiled Mac version and version 3.7's pre-compiled binary for Linux. When I changed the asterisks to 1 (the net charge of the molecule), the DDEC6 calculation ran fine.

Now, I checked the molden input file, and I could not find any entries regarding the total charge of the molecule (I grepped for charge, case-insensitive, and got nothing). I am not totally familiar with the molden format, so I don't know if it would have a field specifying the total charge of the molecule. Could it be a bug in Multiwfn, or would this perhaps be a bug from orca_2mkl?

Best,

Marcos

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Marcos Verissimo Alves
Physics Department, Institute for Exact Sciences - Universidade Federal Fluminense
Volta Redonda, Brazil

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Bug in conversion from molden input format to .wfx?

Dear Marcos,

It is a bug, I will fix it in the next update of Multiwfn.

Multiwfn 3.7 is quite old and no longer maintained. To fix this problem, search write(ifileid,"(i6)") sum(a%charge)-nint(nelec) in fileIO.f90 of source code package, and change it to write(ifileid,"(i6)") nint(sum(a%charge)-nelec), then recompile Multiwfn.

Best,

Tian

mverissi

Member

Registered: 2022-02-19

Posts: 8

Re: Bug in conversion from molden input format to .wfx?

Dear Prof. Lu,

Thanks for the kind answer. Took me a long time to thank you because I never again touched the project in which I was having this trouble and I also forgot to check for the answer :-)

Best,

Marcos

Last edited by mverissi (2023-12-08 08:30:27)

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Marcos Verissimo Alves
Physics Department, Institute for Exact Sciences - Universidade Federal Fluminense
Volta Redonda, Brazil