[molpro-user] mp2-f12

[Hans-Joachim Werner]

Dear Molpro users,

please note that the command

MP2-F12

does NOT do the same thing in molpro2006 and molpro2008. The method in  
2008 is not only more accurate (ansatz 3C)
but also VERY much faster than the one in 2006 (which can only do  
ansatz 3*A'). The implementation in 2006 follows
Klopper and Samson, JCP 116, 6397 (2002); the MP2-F12 methods in 2008  
are described in JCP 126, 164102 (2007)
and JCP 128, 154103 (2008); for CCSD(T)-F12 see JCP 127, 221106  
(2007)). Please see manual for details
about choosing the ansatz and other details.

Best regards
Joachim Werner
-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de




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