[molpro-user] CASPT2 calculation too big

[H.-J. Werner]

It should be save to increase lenvc. 
Best regards
Joachim
On Do, 19 Apr 2007, Sarah Wilsey wrote:

>
>Hi,
>
>We have a problem running a CASPT2 calculation on a large system  
>using the RS2C keyword. The maximum number of basis functions has  
>been set to 4095 which is the limit at compilation time but we still  
>get the error message:
>
>>>
>>>Number of p-space configurations:   9
>>>
>>> Reference wavefunction optimized for reference space (refopt=1)
>>>
>>> State     Reference Energy
>>>   1        -903.18666165
>>>   2        -902.89530396
>>>   3        -902.89159529
>>> n=                  4134   lvec=                  4095
>>> ? Error
>>> ? LVECT TOO SMALL
>>> ? The problem occurs in SMH
>>>
>
>Please could you let me know if it is safe to manually increase the  
>value of the parameter lenvc in common/cvectr to be more than 4095 or  
>is this likely to lead to problems?
>
>Many thanks,
>
>Sarah Wilsey
>
>
>
>
>------------------------------------------------------------------------ 
>--------------
>Dr Sarah Wilsey
>EPSRC National Service for Computational Chemistry Software
>Department of Chemistry
>Imperial College
>London SW7 2AZ
>Phone: 020 7594 1220      Fax: 020 7594 5804
>URL: http://www.nsccs.ac.uk

-- 
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