[molpro-user] ROHF in Molpro

Piotr Zuchowski pzuch at tiger.chem.uw.edu.pl
Mon Apr 3 13:11:54 BST 2006

Dear users,

It is well known that in ROHF we diagonalize following matrix:

  |  A          0           0 |
  |fa           B           0 |
  |1/2(fa+fb)   fb           C|

where fa is the Fock matrix for the "alpha" spinobitals,
and fb is the Fock matrix for the "beta" spinobitals.
Off diagonal matrix elements of this matrix are uniquely 
defined by Brillouin's theorem for ROHF determinants.

However there is an ambiguity in the choice of A,B,C  blocks.
In Molpro manual the choice of A,B,C is not described.

What is the default choice of ABC in Molpro?


Piotr Zuchowski

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