[molpro-user] AQCC and excited states

[H.-J. Werner]

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 
ACPF_EXCITED=1
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
>http://www.phlam.univ-lille1.fr/pub/f/themas/pcmt/
>
>

-- 
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