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#1 Multiwfn and wavefunction analysis » Pseudopotentials and Atomic dipole moment corrected Hirshfeld charges » 2018-07-08 16:23:20
- PedroS
- Replies: 1
I have seen that computation of Hirshfield charges from a wavefunction using pseudopotentials yields charges which do not take the "missing" core electrons into consideration : e.g. if a pseudopotential removes 10 electrons from 1st transition row metal, the final charge comes as (for example) 10.222 rather than 0.222
Since these charges will naturally yield a dipole moment quite different from the one obtained with the "full electron count", dos that mean that the Atomic dipole moment corrected Hirshfeld charges computed by multiwfn are meaningless for these pseudopotential computations?
#2 Re: Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-07-08 16:15:03
It works great! Thanks!
#3 Re: Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-07-07 18:05:04
Thanks for the update. However, it still does not work.
I attach two Gamess-US output files including pseudopotentials
#4 Re: Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-07-06 08:55:57
Sorry for not having seen that file was corrupted....
I have now checked all my Gamess-US files and realized that all the outputs where I used a pseudopotential fail to open in multiwfn , whereas all of the Gamess-US files with all-electron computations can be opened just fine. Do you think that is just a coincidence?
#5 Re: Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-07-05 12:35:38
That stranege behavior is not consistent: in the two files present in the attached zip, CF3-N3_PBEPW91_anion.gms can be loaded but CF3_N3_PBEPW91_cation.gms returns the same error as above.
#6 Re: Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-07-05 09:07:30
The error comes immediately when trying to load the file, even when using the GUI. The only way I can get the file to open correctly is by dragging it onto the multiwfn icon, but that does not allow me to perform addition or subtraction of other orbitals/densities from additional files... 
#7 Re: Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-07-04 10:32:13
That was FAST! Thanks! Meanwhile, I had run a few Gamess-US computations and I could indeed load the files into multiwfn (either by dragging the file onto the multiwfn icon or through the GUI). However, when I try to load files using silent mode I get an error:
forrtl: sever (59) : list-directed I/O syntax error, unit 10
I have checked that I set isilent to 1 and I cannot find the source of the error. The command line I use is
Multiwfn < dual_descriptor_CF3-C-C-I.txt
The dual_descriptor_CF3-C-C-I.txt file contents are:
CF3-C-C-I_PBEPW91_anion.gms
5
0
3
-,CF3-C-C-I_PBEPW91.gms
-,CF3-C-C-I_PBEPW91.gms
+,CF3-C-C-I_PBEPW91_cation.gms
1
2
4
0.005
2
#9 Multiwfn and wavefunction analysis » I cannot load Gamess-US files » 2018-06-28 17:17:42
- PedroS
- Replies: 13
I get the following error message:
forrtl: severe (24): end-of-file during read, unit 10, file E:\Backup\Backup\azide_and_iodoalkynes\NBO\a.gms
Why?
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