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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Generate NBO .47 file based on GAMESS-US calculation

Today in CCL a people asked a question about how to generate .47 file of NBO from GAMESS-US calculation, below is my reply, since which may be useful for other Multiwfn users, I paste my reply here:

You can use Multiwfn code to generate .47 file based on GAMESS-US output file.

First, perform GAMESS-US calculation with default "NPRINT" option, then change the suffix of the output file to .gms. After that, load the .gms file into Multiwfn, input below commands
100  // Main function 100
2  // Generate input file of quantum chemistry codes
8  // Output current wavefunction as .47 file
test.47

Now you have test.47 in current folder, which is fully compatible with all versions of NBO. Note that the .47 obtained in this way doesn't contain Fock matrix, therefore E2 analysis will be automatically skipped by NBO.

By the way, Multiwfn is also able to generate .47 file based on .molden and .fch files generated by various quantum chemistry codes in the above way.

TZ588

Member

Registered: 2018-07-21

Posts: 2

Re: Generate NBO .47 file based on GAMESS-US calculation

A follow on question...
If we save the Fock matrix from a GAMESS(US) calculation, can we append it to the MultiWFN-generated .47 file?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Generate NBO .47 file based on GAMESS-US calculation

In principle it is possible, while special code is needed. I can provide technical assistance if needed.