Increasing precision of normal modes reported in log file

1

Hi,

I’ve been performing some vibrational frequency calculations and it prints the frequency and reduced masses to 4 decimal places. However, in the log file the normal coordinates are only reported to 2 decimal places.

I noticed there is the option to print a separate file with psi4.driver.qcdb.vib.print_vibs().
https://psicode.org/psi4manual/master/api/psi4.driver.qcdb.vib.print_vibs.html#psi4.driver.qcdb.vib.print_vibs

Here you can set ncprec for normal coordinates to report higher precision. However, ideally I’d be able to just use the log file and increase the precision in that.
Could you please let me know if there is a keyword that I’m missing to do so or whether I need to use the separate file from print_vibs.

Cheers,
Jay

2

There is no keyword to do that. The way to get a customized vibrational print out is a manual call to psi4.driver.qcdb.vib.print_vibs, as in example.

That said, you’re misreading psi4.driver.qcdb.vib.print_vibs. It returns the vibrational analysis printout as a string, but it’s up to the user whether that should be printed to a file or not.

If you are not interested in the printout so much as getting the raw numbers, don’t bother with that function. Use vibinfo['x'] (or w or q as specified in the print_vibs docstring) to access the data directly.

3

Ahh I see, thanks for the reply I’ll do just that.

Cheers,
Jay