Multiwfn forum

taha55

Member

Registered: 2019-09-19

Posts: 37

fch file not generated

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?

Last edited by taha55 (2020-02-24 10:48:44)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: fch file not generated

Please make sure that the path you inputted is correct. For example, if you are using Linux version, it is impossible to input such as "C:\S3.fch", because this is not a valid path in Linux.
If after choosing option 2 you simply input "S3.fch", then S3.fch will be generated in current folder.

I have copied all output information of this example to this text file, please check it: out.txt

taha55

Member

Registered: 2019-09-19

Posts: 37

Re: fch file not generated

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