[molpro-user] MULTI and Gd atom
wielgus at mml.ch.pwr.wroc.pl
Tue Aug 22 19:50:47 BST 2006
Dear Molpro Users,
I have strange problems when using MULTI code for Gd atom (64
electrons). Since I use ECPs, I prepared the HF wavefunction which can
be represented as follows:
[ECP] [CLOSED] [4f(7)] [5d(1)] [6s(2)] [8vir] [rest]
[ECP] - 28 electrons are removed by applying the core potential;
[CLOSED] - 13 orbitals, which I want to be doubly occupied in MCSCF;
[4f(7)] - seven singly occupied "f" orbitals;
[5d(1)] - one singly occupied "d" orbital;
[6s(2)] - one doubly occupied "s" orbital;
[8vir] - eight most important virtual orbitals, used for building the
[rest] - and all of the remaining virtual orbitals.
I set up the active space on: [4f(7)] [5d(1)] [6s(2)] [8vir].
But this brings a huge number of combinations, and in fact those "f"
electrons are not important. So I need to restrict this active space so
that the seven "f" orbitals are always singly occupied, and only three
electrons from [5d(1)] [6s(2)] are excited. I did it like this:
Finally it gave me a lot of strange printouts:
Orbital occupancy restrictions for symmetry 1
1 1 22222220000000000
(and nothing else below about any restrictions...)
Huge number of orbital rotations:
( 221 Core/Active 1092 Core/Virtual 70 Active/Active 1428 Active/Virtual)
(I had to exchange orbitals manually in the preceeding calculation to
get the proper HF wavefunction)
*** NO CONVERGENCE ***
after 3 iterations, and the energy (-757) is totaly uncomparable to HF
Anyone would have any idea how to do this?
Any help will be kindly appreciated,
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