Raman and vibrational modes

From NWChem

Viewed 1097 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 8
Posts 11
I have been calculating raman frequencies, but then when i try to identify the vibrational modes these correspond to by adding,



task dft optimize
task dft raman
task dft freq

The first part runs fine, I get all the freq-m* files, but then the animate option is giving me problems:

vib:animation  T
could not open
vib_modestep: fatal error 911
An error occured while trying to read or write to disk space

would anyone know how to correct this.

Forum Vet
Threads 9
Posts 1578
directory location of permanent files
Did you set the value of pemanent_dir, so that files generated from previous runs are accessible?


Forum >> NWChem's corner >> Running NWChem

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC