can we have pseudopotentials with atomic basis sets

You are viewing a single post from the thread title above

Click here for full thread

Gets Around

Threads 16
Posts 57

10:32:03 PM PDT - Sun, Sep 20th 2015
Hi! Yes, we do. We should use ECP and valence basis set in proper combination as described in http://www.nwchem-sw.org/index.php/Release64:AvailableBasisSets#Gaussian_basis_sets_with_E... It is worth noting that in some bases (LANL2DZ) ECPs have not been defined for light elements (H - Ne) and the all-electron basis used instead. Also it makes sense in some cases to use pseudo-potential for hydrogen with 0 core electrons. http://arxiv.org/pdf/0909.5503.pdf some docs about http://www.nwchem-sw.org/index.php/Release65:ECP with respect Vladimir
Edited On 10:37:21 PM PDT - Sun, Sep 20th 2015 by 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