[molpro-user] references of MS-CASPT2

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Sat Jan 17 14:31:14 GMT 2009

You seem to have an old manual. In the current one (for molpro2008.1)  
the citation is given:

P. Celani and H.-J. Werner, J. Chem. Phys. 119, 5044 (2003))

There is no reference for the MOLPRO implementation of ms-mr-caspt2  
(even though even gradients work); please cite for gradients the above  
reference and for the caspt2 and for the caspt2 itself

H.-J. Werner, Mol. Phys. 89, 645-661 (1996)
P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000)

Best regards
Joachim Werner

Am 16.01.2009 um 22:44 schrieb Zork Zou:

> Dear All,
> It seems the paper Chem. Phys. Lett. 288, 299 (1998) corresponds to  
> SS-SR-CASPT2. Are there any references of MS-MR-CASPT2 for citation?
> In addition, in the section 22.7 of the manual, the reference of MS- 
> CASPT2 gradient method is "P. Celani and H.-J. Werner, to be  
> published". I'm interested in this reference. Has it been published  
> now?
> Thanks!
> 好玩贺卡等你发,邮箱贺卡全新上线! 
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