[SOLVED] Force the output of .molden file or add basis set to INPORB

chemphys · 2020-12-11 22:57:23

Hi all,
I am hoping to visualize my MOs. However, the .molden file in Openmolcas is not being generated and ends in error:

Sorry, Molden does not know how to handle
 functions with angular momentum larger than g

I would like to output the .molden file anyway (since I only want to visualize f orbitals). How would I do that?

If this is not possible, I was thinking of using penny to convert INPORB -> molden, but after changing INPORB from v2.2 to v2.0, it fails because there is no "basis set information" in the INPORB file. How would I go about adding this? Thanks!

Last edited by chemphys (2021-03-17 16:11:04)

Ignacio · 2020-12-12 11:26:34

You can use Pegamoid to visualize .h5 files

chemphys · 2021-03-16 19:39:37

Ignacio wrote:

You can use Pegamoid to visualize .h5 files

Thank you, does this require an extra utility to add to openmolcas (like grid_it) or is it already installed and I just need to compile it with cmake?

Ignacio · 2021-03-16 20:04:53

You just need to have HDF5 support enabled, which is by default as long as cmake can find the HDF5 libraries.

chemphys · 2021-03-17 16:11:10

Great thank you!

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#1 2020-12-11 22:57:23

[SOLVED] Force the output of .molden file or add basis set to INPORB

#2 2020-12-12 11:26:34

Re: [SOLVED] Force the output of .molden file or add basis set to INPORB

#3 2021-03-16 19:39:37

Re: [SOLVED] Force the output of .molden file or add basis set to INPORB

#4 2021-03-16 20:04:53

Re: [SOLVED] Force the output of .molden file or add basis set to INPORB

#5 2021-03-17 16:11:10

Re: [SOLVED] Force the output of .molden file or add basis set to INPORB

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