[molpro-user] Problems with multi and rotate

[Stefan Mattsson]

Hello everyone

I have a problem regarding defining the active space in a multi
calculations. What I want to do (I'm working on the glyoxal molecule) is a
calculation using the multi program, and for this I need to define my
active space orbitals.

After searching for it, I found the rotate command but I still have some
problems. The orbitals I want in my active space are 4.1 & 11.2.

Here's the most relevant part of my input (the symmetry is C1):

{hf;
occ,8,7;               !HF
wf,30,1,0;
}

{multi;
rotate,4.1,6.1,0;
rotate,9.2,11.2,0;
noextra;
closed,5,5;
occ,11,9;
wf,30,1,0;
}


This is partially what I get as output, at the start of the calculation,
which indicates the rotation seems to work:


 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state
1.1)
 ROTATION OF ORBITALS   4.1    6.1       90.00 DEGREES
 ROTATION OF ORBITALS   9.2   11.2       90.00 DEGREES



But further down the file, it looks like this:



 DUMP ORBITAL  1.2 AS ORBITAL    1  occ=    2.0000  eig=  -20.5864  GROUP=
  2
 DUMP ORBITAL  1.1 AS ORBITAL    2  occ=    2.0000  eig=  -20.5863  GROUP=
  2
 DUMP ORBITAL  2.1 AS ORBITAL    3  occ=    2.0000  eig=  -11.3247  GROUP=
  2
 DUMP ORBITAL  2.2 AS ORBITAL    4  occ=    2.0000  eig=  -11.3242  GROUP=
  2
 DUMP ORBITAL  3.1 AS ORBITAL    5  occ=    2.0000  eig=   -1.1953  GROUP=
  2
 DUMP ORBITAL  3.2 AS ORBITAL    6  occ=    2.0000  eig=   -1.1643  GROUP=
  2
 DUMP ORBITAL  4.1 AS ORBITAL    7  occ=    2.0000  eig=   -0.9539  GROUP=
  2
 DUMP ORBITAL  4.2 AS ORBITAL    8  occ=    2.0000  eig=   -0.8020  GROUP=
  2
 DUMP ORBITAL  5.1 AS ORBITAL    9  occ=    2.0000  eig=   -0.6980  GROUP=
  2
 DUMP ORBITAL  5.2 AS ORBITAL   10  occ=    2.0000  eig=   -0.5144  GROUP=
  2
 DUMP ORBITAL  6.1 AS ORBITAL   11  occ=    1.9925  eig=   -0.4841  GROUP=
  3
 DUMP ORBITAL  7.1 AS ORBITAL   12  occ=    1.9786  eig=   -0.8901  GROUP=
  3
 DUMP ORBITAL  6.2 AS ORBITAL   13  occ=    1.9785  eig=   -0.8868  GROUP=
  3
 DUMP ORBITAL  7.2 AS ORBITAL   14  occ=    1.9359  eig=   -0.5590  GROUP=
  3
 DUMP ORBITAL  8.1 AS ORBITAL   15  occ=    1.9193  eig=   -0.4907  GROUP=
  3
 DUMP ORBITAL  8.2 AS ORBITAL   16  occ=    0.0887  eig=    0.1639  GROUP=
  3
 DUMP ORBITAL  9.1 AS ORBITAL   17  occ=    0.0563  eig=    0.3587  GROUP=
  3
 DUMP ORBITAL 10.1 AS ORBITAL   18  occ=    0.0227  eig=    0.9143  GROUP=
  3
 DUMP ORBITAL  9.2 AS ORBITAL   19  occ=    0.0206  eig=    1.0218  GROUP=
  3
 DUMP ORBITAL 11.1 AS ORBITAL   20  occ=    0.0070  eig=    0.9680  GROUP=
  3


Neither 4.1 nor 11.2 has been included in the active space. Furthermore,
the energy is identical to the one provided when I don't enter rotate in
my script at all.

Would be very happy for an answer as to what's wrong here

Best regards
Stefan at the Freie Universität Berlin