restricted ci?

[Benoît BRAÏDA]

Le mercredi, 26 mar 2003, à 21:14 Europe/Paris, Apostolos Kalemos a 
écrit :

> Dear molpro users,
>
> i am wondering if there is any way to restrict the casscf CSF for a 
> subsequent correlated treatment (MRCI or CASPTn) by cutting CSFs (from 
> the reference wf) whose coefficients are below a certain threshold.
>
> thanks in advance
>
> apostolos kalemos
> -- 
>


Yes, there is.
Look to the SELECT keyword in the index of the manual 
(http://www.molpro.net/current/molpro_manual)
You should have a look as well to the RESTRICT and CON keywords.


Best regards,

Benoît

>
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Dr Benoît BRAIDA
ICMAB-CSIC
Campus de la UAB
08193 Bellaterra
Barçelona
Espagne (Spain)
Phn : +34 / 93 580 18 53 ext : 319
Fax : +34 / 93 580 57 29
Mail : braida at icmab.es
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