Adding new basis sets to the ECCE basis set tool

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 16
Posts 115
I've had a quick look at things again. I think this is very do-able. However, since I'm starting teaching in one month, I'd suggest we include one series of basis sets e.g. the def2- series simple because that's what I use on a regular basis -- there may be better cases for other ones.

That buys us (me?) a bit of time to do a bigger overhaul i.e. regenerating the existing basis sets (e.g. STUTTGART_RSC97.POT doesn't have La and Lu, whereas stuttgart_rsc_1997_ecp does) and also perhaps come up with a way of validating them (unless there's already a tool for doing so).

And I would definitely need help with classifying the basis sets properly (for e.g. the .pag file and category files).

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