[molpro-user] charge vs nelec with rmp2/rccsd

[H. -J. Werner]

I can reproduce the problem with version 2002.6, but
see no problem with the current version 2006.1. We are not
going to fix 2002.6.
H.-J. Werner
On Do, 24 Aug 2006, Timothy J. Giese wrote:

>There might be a bug in rmp2/rccsd - although I can't say for sure.
>Specifying the number of electrons in the wf card yields the expected
>results, although setting the charge causes an error.  The rhf calculation
>between the two cases appears to be identical.
>One can simply avoid the error by using specifying nelec in the wf card
>instead of setting the charge.
>
>! Version 2002.6
>! Linux i686
>geometry={O}  ! this example fails for C as well
>rhf;wf,8,2,2  ! rhf;wf,,2,2 works just as well
>rmp2;core  ! THIS WORKS FINE
>SET,CHARGE=0  ! commenting out this line makes the entire file run without 
>error
>rhf;wf,,2,2
>rmp2;core  ! SETTING CHARGE CAUSES THE FOLLOWING OCC ERROR (with or without 
>core)
>rhf;wf,8,2,2
>rmp2;core  ! THIS ALSO CAUSES AN ERROR WHEN SETTING CHARGE
>
>!1PROGRAM * RMP2 (Restricted open-shell)     Authors: U. Schumann, H.-J. 
>Werner, 2001
>!
>!
>! NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR 
>CCSD. NELEC=   8  NCORE=  0  NCLOS=  3  NOCC=  5
>!
>! ERROR EXIT
>! CURRENT STACK:      CIINP  CIPRO  MAIN
>
>Cheers,
>Tim

-- 
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