Problems with Brueckner orbitals

[Dave Moore]

Hello,

An update on my previous email in this thread.  First of all, I was able to
"fix" the old version of the input by changing the LOAD line from:

LOAD, bruk, SQUARE, 2151.2
to
LOAD, bruk, ORB, 2151.2

which makes some sense since apparently the Brueckner orbital data is now
stored in ORBITAL format, rather than as raw coefficients.


Regarding the new version, using the command:
BCCD,SAVE=2151.2,PRINT

If I then try to load the DM (in MATROP) using

LOAD, bruk, DEN, 2151.2

I get the error message:

 ?REQUESTED DENSITY NOT FOUND IN RECORD    2151.2  TYPE(S)=CHARGE

 THE RECORD CONTAINS THE FOLLOWING BCCD DATA:
 ORBITALS/BUECKNER   SET= 1  STATE=  1.1  MS2=0  NELEC= 18
 DENSITY/BRUECKNER(  SET= 1  STATE=  1.1  MS2=0  NELEC= 18

 ERROR EXIT

Note that NELEC=18, which corresponds to only the valence electrons (the
total N is 62).

I might add that there also seems to be a contradiction in the user-manual
regarding these operations.  $25.3 indicates that the BOX density matrix
should be saved in record 2151.2 by the command:

BCCD,SAVE=2151.2

However, $25.7 then says that saving the DM can only be done for closed
shell MP2 and QCISD calculations.  Perhaps there is some reason that these
statements are not contradictory and this is only my own misunderstanding.
In any case, I would appreciate a clarification.  Thank you in advance for
your help,

Dave Moore
FOM Rijnhuizen
Edisonbaan 14
3439 MN, Nieuwegein
The Netherlands
+31+30 609-6826
FAX:   603-1204