[molpro-user] AQCC and excited states

H.-J. Werner werner at theochem.uni-stuttgart.de
Fri Feb 16 07:28:43 GMT 2007

Dear Mrs. Vallet,
the implementation is not always working properly and therefore not
allowed by default. However, you should be able to use it by setting 
before the call to acpf.
Best regards
Joachim Werner

On Do, 15 Feb 2007, Val?rie Vallet wrote:

>Dear Prof Werner,
>I am writing to you directly to ask you why the AQCC/ACPF  
>calculations for excited states energies are not supported any longer  
>by the molpro2006.1 version. We had been using this method for  
>excited state calculations and always found reasonable energies in  
>excellent agreement with other CI or CCSD results. Could you please  
>refer me to some articles where some problems were pointed out or  
>give me your experience and opinion about it?
>I thank you in advance for your help.
>With best regards,
>Valérie Vallet
>Valérie Vallet
>Research assistant
>Laboratoire PhLAM, CNRS UMR 8523
>Université des Sciences et Technologies de Lille
>Bât P5
>F-59655 Villeneuve d'Ascq, France
>Tel: +33 3 2033 5985
>Fax: +33 3 2033 7020
>E-mail: valerie.vallet at univ-lille1.fr

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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