[molpro-user] Fwd: UMP2

[Javier Carrasco]

---------- 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20070706/656e91d7/attachment.html>