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

[Timothy J. Giese]

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