Problem with numerical frequency calculation

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Forum Regular
Threads 1
Posts 177
Please, try the following input:

restart cnt_5_10-p1vib

set gen_hess:actlist 221 # 221st atom is the adatom
set hessian:compress .true.
task dft hessian numerical

adatom adatom_x adatom_y adatom_z

temp 1 300

task dft freq

You need to first calculate the Hessian only for the active atom(s). Then if you want to do the frequency analysis for just that, you need to define a new geometry that contains just the active atom(s), otherwise you will get an end-of-file error.

In regards to your second question, the frequencies are calculated in a harmonic approximation and there is no temperature dependence so the only change in output when the temperature is changed should be the thermochemistry analysis.

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

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