Firefly and PC GAMESS-related discussion club


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



Re^4: Option AIMPAC does not seem to work

Wenli Zou
qcband@gmail.com


Hi Vyacheslav,

Keith's fitting method includes a huge number of fitting data, which are difficult to exactly reproduce in other programs because of copyright. However, the recent development version of the Multiwfn program 2.3.1 (and maybe the future versions) can combine WFN and ECP together. Gaussian09.B01 or higher revision is required to generate atomic EDF data for ECP. Please refer to the Multiwfn manual (Section 5.7) for details: http://multiwfn.codeplex.com/

Best regards,
Wenli


[ Previous ] [ Next ] [ Index ]           Thu Dec 26 '13 3:15am
[ Reply ] [ Edit ] [ Delete ]           This message read 680 times