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#31 Re: Multiwfn and wavefunction analysis » fch file not generated » 2020-02-24 13:36:04
Thank you very much.
because of choosing option 2 I simply input "C:\S3.fch". Now, for S3.fch will be generated in current folder.
Best wishes
#32 Multiwfn and wavefunction analysis » fch file not generated » 2020-02-24 10:47:03
- taha55
- Replies: 2
I did the studies mentioned in 4.18.6 section as following; but the file here does not occur, the program closes and this file does not occur.
''4.18.6 Generate and analyze natural transition orbitals (NTOs) for
uracil
examples\excit\NTO\uracil.fch
18 // Electron excitation analysis
6 // Generate NTOs
examples\excit\NTO\uracil.out // Gaussian calculated three lowest excited states, you can
analyze any one of them
3 // Study transition from ground state (S0) to the 3rd excited state (S3)
.
.
.
.
The highest 10 eigenvalues of virtual NTOs:
0.865529 0.134025 0.000582 0.000121 0.000063
0.000024 0.000016 0.000015 0.000007 0.000006
0 Return
1 Output NTO orbitals to .molden file
2 Output NTO orbitals to .fch file
We choose "2
Output NTO orbitals to .fch file" and input the path to output, such as C:\S3.fch. After the .fch has
been successfully generated, you can reboot Multiwfn and load the S3.fch''
S3.fch file does not occur. Can you help me please?
#33 Re: Multiwfn and wavefunction analysis » atmrad folder error » 2019-09-20 09:12:43
Thank you.The program is running.
Best Regards
#34 Re: Multiwfn and wavefunction analysis » atmrad folder error » 2019-09-19 20:34:57
Thank you very much.
I used file C2H2.wfn in the EXAMPLE folder in the PROGRAM and I get the following error. My Gaussian 09 program runs smoothly.
No executable for file l1.exe.
Search path GAUSS_EXEDIR is ""
: No such file or directory
Gaussian running may be failed! Please manually check Gaussian input and output files in atmrad folder
Press ENTER button to continue
#35 Re: Multiwfn and wavefunction analysis » atmrad folder error » 2019-09-19 08:58:14
Thank you reply;
I am using Multiwfn_3.7 version (downloaded from //www.umsyar.com). I am trying to calculate Fukui Functions and the Dual Descriptor.
wfn files attached.
https://1drv.ms/u/s!ApA9ZlprY_TSjQZaimQ … B?e=HpmlLW
I have stated my actions in the pictures respectively.
#36 Multiwfn and wavefunction analysis » atmrad folder error » 2019-09-19 05:47:00
- taha55
- Replies: 6
I get this error when I run the program.
''Some atomic .wfn files are not found in "atmrad" folder in current directory''
Can you help me ?please
Regards