Spherical BSs and COSMO

From NWChem

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

Click here for full thread
Just Got Here
Threads 3
Posts 4
Dear NWChem developers and users,

It is said in the manual for the latest version, that COSMO code don't work with spherical basis sets:

"Known problems include that the code does not work with spherical basis functions."

However calculations with spherical basis sets (e.g. aug-cc-pVDZ) and COSMO solvation perform seemingly well (they converge, after all). The incompatibility of COSMO with spherical BSs would be significant disadvantage since nearly all flexible basis sets in the library are spherical.

Is it acceptable to use COSMO with spherical basis sets?

With best regards,
Mpol


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