[molpro-user] Fwd: UMP2

[Terry Frankcombe]

I'd read that message as integral direct UMP2 calc not being supported,
despite the claims of the manual ("All methods implemented in MOLPRO
apart from full CI (FCI) and perturbative triple excitations (T) can be
performed integral-direct..."
<http://www.molpro.net/info/current//doc/manual/node97.html>).

However, this message:
<http://www.molpro.net/molpro-user/archive/all/msg01105.html> seems to
contradict that, but shows there may be problems with the
implementation.

(Bloody annoying not having answers in the mailing list archive
threads!)



On Fri, 2007-07-06 at 13:51 +0100, 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