CCSD gradients

From NWChem

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

Click here for full thread
Gets Around
Threads 24
Posts 86
in the directory nwchem-6.6/QA/tests/tce_gradients run:
>grep step h2o_ccsd.out

 Finite difference step  1.00000D-02
 step     1 energy         -75.01249910
 step    -1 energy         -75.01184346
 step     2 energy         -75.01160864
 step    -2 energy         -75.01279302
 step     3 energy         -75.01082691
 step    -3 energy         -75.01356776


TCE gradient implemented by numerical differentiation.

Best Vladimir


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