Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Available: updated documentation, auxiliary basis libraries

Thomas Pijper
thomaspijper@hotmail.com


Dear community members,

In addition to a new version of Firefly, a new version of Firefly's manual has been released as well and can be found in the 'Manuals' section. Changes are as follows:

- added sections on RI-MP2 and RI-(X)MCQDPT2;
- added information regarding the use of auxiliary basis sets;
- added a section on (X)MCQDPT2 disk usage and the new direct computation algorithms;
- completed keywords descriptions for the following groups: $MMM, $CUDA, $MCQGENS, $AUXBAS, $RIMP2, $RADINT, $FFCALC;
- added various internal and external hyperlinks (note: it was not possible to implement all links before the deadline, so the rest of them will be added in the next release);
- improved layout;
- various minor improvements.

Furthermore, available from the 'Downloads' section are libraries with C-type auxiliary basis sets of the def2-XVP family. These are for use with RI-MP2 and RI-(X)MCQDPT2 calculations.


Kind regards,
Thom


[ Previous ] [ Next ] [ Index ]           Mon Sep 19 '16 9:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 378 times