[molpro-user] MULTI and Gd atom

[Pawel Wielgus]

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]

where:
[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
         active space;
[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:

MULTI
 OCC,30
 CORE,0
 CLOSED,13
 START,2102.2
 NATORB,2140.2
 CONFIG
 WF,36,1,8
 RESTRICT,1,1,14.1,15.1,16.1,17.1,18.1,19.1,20.1

Finally it gave me a lot of strange printouts:

a)
Orbital occupancy restrictions for symmetry 1
  1      1       22222220000000000
(and nothing else below about any restrictions...)

b)
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)

c)
*** NO CONVERGENCE ***
after 3 iterations, and the energy (-757) is totaly uncomparable to HF
energy (-763)

Anyone would have any idea how to do this?

Any help will be kindly appreciated,

Regards

pawel wielgus