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Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Sun, 08 Jul 2018 16:15:03 +0000

It works great! Thanks!

Re: I cannot load Gamess-US files

dummy@example.com (sobereva) — Sat, 07 Jul 2018 20:50:08 +0000

Dear PedroS,
I just updated the code, please download the 3.6(dev) updated on 2018-Jul-8 from Multiwfn website, now it works for your files.

Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Sat, 07 Jul 2018 18:05:04 +0000

Thanks for the update. However, it still does not work.
I attach two Gamess-US output files including pseudopotentials

conceptual_DFT.zip

Re: I cannot load Gamess-US files

dummy@example.com (sobereva) — Fri, 06 Jul 2018 22:25:30 +0000

Thank you very much for bring this problem into my attention.

Indeed, the GAMESS output file cannot be properly loaded into Multiwfn, since the place of outputting actual number of electrons is different to the all-electrons cases. I have correspondingly updated Multiwfn 3.6(dev) version on Multiwfn website, please download and check if it works fine. If it still doesn't work, please kindly attached your file.

Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Fri, 06 Jul 2018 08:55:57 +0000

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?

Re: I cannot load Gamess-US files

dummy@example.com (sobereva) — Thu, 05 Jul 2018 18:19:40 +0000

PedroS wrote:

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...
https://s33.postimg.cc/n16txngd7/error.png

From the screenshot, it seems that you are using Multiwfn 3.5. This version is not compatible with Firefly output, only the latest 3.6(dev) version supports.

If the output file comes from GAMESS-US, please download the 3.6(dev) version I just updated on 2018-Jul-6 and check if the problem has been solved.

Re: I cannot load Gamess-US files

dummy@example.com (sobereva) — Thu, 05 Jul 2018 18:18:36 +0000

PedroS wrote:

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.
two_files.zip

There is a severe problem in CF3-N3_PBEPW91_cation.gms. If you open it using text editor, you will find beginning of this file is garbled.

Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Thu, 05 Jul 2018 12:35:38 +0000

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.

two_files.zip

Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Thu, 05 Jul 2018 09:07:30 +0000

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...

Re: I cannot load Gamess-US files

dummy@example.com (sobereva) — Thu, 05 Jul 2018 01:35:53 +0000

PedroS wrote:

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 am not sure about the problem. Which step of Multiwfn went wrong?
PS: It seems that your purpose is exporting cube file, in fact you do not need to add the steps “4“ and "0.005”, because change of isovalue only effects the map plotted by option -1.

Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Wed, 04 Jul 2018 10:32:13 +0000

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

Re: I cannot load Gamess-US files

dummy@example.com (sobereva) — Thu, 28 Jun 2018 22:13:27 +0000

Many format details of Firefly is different to GAMESS-US. In order to support output file of Firefly, I just updated the 3.6(dev) version on Multiwfn website, please download it. Although I cannot gurantee that Multiwfn is able to compatible with output file of various kinds of tasks of Firefly, at least your output file now can be normally loaded.

Re: I cannot load Gamess-US files

dummy@example.com (PedroS) — Thu, 28 Jun 2018 17:55:02 +0000

Actually, my file was not a "proper" Gamess-US file: it was a PCGamess/Firefly output, which is almost identical to a Gamess-US output .

Can you tell me which portion f this output should be changed to allow multiwfn to correctly parse it?

a.gms.txt

I cannot load Gamess-US files

dummy@example.com (PedroS) — Thu, 28 Jun 2018 17:17:42 +0000

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?