Multiwfn forum

claire

Member

Registered: 2020-05-25

Posts: 11

molden2aim only displays occupied orbitals?

Hi,
I have used turbomole to generate a molden file.  I try to load this molden file in Multiwfn and press "0" but it says there is no MO data so cannot produce molecular orbitals (even though [MO] is correct in molden file).  So then I notice in manual it says to use molden2aim because turbomole generates incorrect molden files.

So I use molden2aim, and include a [Core] in the molden file as instructed, but then only occupied orbitals are stored, and no orbital energies are displayed?  They are all listed as "0 eV".

Thnak you for any suggestions.

I can post the code here but unsure how much of the molden and .wfn to copy/paste (too large to upload as an attachment).  I can also share a file via Google Drive, just let me know which email address to share it with.

Last edited by claire (2020-05-25 22:25:52)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: molden2aim only displays occupied orbitals?

Since molden file generated by Turbomole is not formally supported by Multiwfn, and I am not a Turbomole user, I suggest you contact developer of molden2aim (Wenli Zou, zouwl[at]nwu.edu.cn), it is expected that he will reply you timely.

jxzou

Member

Registered: 2023-09-11

Posts: 7

Re: molden2aim only displays occupied orbitals?

Hi, now you can use the utility `molden2fch` in MOKIT to generate a Gaussian .fch file. And then you can load the .fch file in Multiwfn. Assuming you have the file h2o.molden generated by Turbomole, you can run the following Shell command
```
molden2fch h2o.molden -tm
```
and the file h2o.fch is generated. Here `-tm` tells the utility that this is a Turbomole-type .molden file. RHF/ROHF/UHF wave function and DFT counterparts are supported. Note that currently only the all-electron basis set is supported for molden2fch, since there is no ECP/PP information in .molden file.

Last edited by jxzou (2024-02-20 13:17:13)