Author Topic: open shell orbital pair 1 - 1 : missing definition of a and b  (Read 45 times)

martijn

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Hi,

I'm trying to my first ROHF calculations, using TM 7.4, and I'm probably doing something silly but I understand what is the problem here.

For a molecule I manually make the first 59 orbitals closed shell in define (c 1-59, after first running EHT and then not accepting it result) and then define orbitals 60 and 61 as open-shell, each containing one-electron (o 60, 0 61), and accept the default Roothaan parameters that define suggests. The result in the control file is:

$rohf
$closed shells
 ag      1-14                                   ( 2 )
 b1g     1-9                                    ( 2 )
 b2g     1-4                                    ( 2 )
 b3g     1-3                                    ( 2 )
 au      1-2                                    ( 2 )
 b1u     1-5                                    ( 2 )
 b2u     1-11                                   ( 2 )
 b3u     1-11                                   ( 2 )
$open shells type=1
 ag      15                                     ( 1 )
 b3u     12                                     ( 1 )
$roothaan         1
  a = 1      b = 2


However, when I then try to run a dscf calculation it crashes with the following error:

there are 8 real representations :   ag   b1g  b2g  b3g  au   b1u  b2u  b3u

 maximum number of shells which are related by symmetry :  4


    mo occupation :
   irrep   mo's   occupied
    ag      76       15
    b1g     65        9
    b2g     34        4
    b3g     34        3
    au      30        2
    b1u     37        5
    b2u     68       11
    b3u     68       12
 
 number of basis functions   :                    412
 number of occupied orbitals :                     61
 

 open shell orbital pair    1 -    1 :
 missing definition of a and b


 open shell orbital pair    2 -    1 :
 missing definition of a and b


 open shell orbital pair    2 -    2 :
 missing definition of a and b


What could be going on? I don't see no obvious errors when I compare with how the ROHF input is described in the manual.

Thanks in advance,

Martijn