[molpro-user] Fwd: UMP2

[Grant Hill]

Dear Javier,

As the error message tries to explain, it's not currently possible to  
perform a fully direct UMP2 calculation. If you don't mind a vanilla  
disk based integrals method try removing the gdirect line from your  
input.

Hope this helps,


Grant


On 6 Jul 2007, at 13:51, Javier Carrasco wrote:

>
>
> ---------- Forwarded message ----------
> From: Javier Carrasco <j.carrasco.rodriguez at gmail.com>
> Date: 05-jul-2007 16:22
> Subject: UMP2
> To: molpro-user at molpro.net
>
> Dear Molpro support staff,
>
> according to Molpro's manual open-shell UMP2 seems to be  
> implemented, but I find the following error when attemping to  
> perform such type of calculation:
>
>
> 1PROGRAM * UMP2 (Unrestricted open-shell)     Authors: U. Schumann,  
> H.-J. Werner, 2001
>
>                     Integral-direct implementation by R. Lindh, M.  
> Schuetz, and H.-J. Werner, 1997
>
>
>  Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06
>
>  Number of core orbitals:           6 (   6 )
>  Number of closed-shell orbitals:   5 (   5 )
>  Number of active  orbitals:        1 (   1 )
>  Number of external orbitals:      56 (  56 )
>  ? Error
>  ? Sorry, no direct implementation available for UMP2/RMP2
>  ? The problem occurs in UMP2
>
>  GA ERROR fehler on processor   0
>
>
> This is the input in use
>
> ***,ttest-dir
> memory,200,m
> file,2,test-dir.wfu
> gdirect
> geomtyp=zmat
> geometry={
> angstrom
> nosym
> noorient
> O,,    9.283672  ,  6.556369   ,  1.566103
> H,,    9.133781  ,  7.501575   ,  1.420488
> H,,   10.168039  ,  6.475531   ,  1.952401
> Al,,   8.486460  ,  4.961634   , - 0.006621
> }
> basis=AVDZ        ! BASIS SET: aug-cc-pVDZ
> SET, SPIN=1
> uhf
> ump2
> !optg
> ---
>
>
> Could you please explain me how to perform rightly this kind of  
> calculation?
>
> Thanks in advance,
> Javi
>
> -- 
> Javier Carrasco
> Fritz-Haber-Institut der Max-Planck Gesellschaft
> Faradayweg 4-6
> D-14195 Berlin (Germany)
> ---
> Phone: (+49 30) 8413-4851       Fax: (+49 30) 8413-4701
> E-Mail(1): j.carrasco.rodriguez at gmail.com
> E-Mail(2): carras at fhi-berlin.mpg.de
> WWW: www.fhi-berlin.mpg.de
>
> -- 
> Javier Carrasco
> Fritz-Haber-Institut der Max-Planck Gesellschaft
> Faradayweg 4-6
> D-14195 Berlin (Germany)
> ---
> Phone: (+49 30) 8413-4851       Fax: (+49 30) 8413-4701
> E-Mail(1): j.carrasco.rodriguez at gmail.com
> E-Mail(2): carras at fhi-berlin.mpg.de
> WWW: www.fhi-berlin.mpg.de