Molcas Forum

IbteshamIITH

Member

Registered: 2024-03-06

Posts: 1

No pseudospin Hamiltonians will be computed

Hii,
I am doing a poly_aniso calculation for Dy4 complex, where 1 and 3 centre are equivalent (C2) and 2 & 4 (sigma plane). I have computed single_aniso only on 2 centres. This is the following input I have prepared for poly_aniso:

&POLY_ANISO
nneq
 2  T
 2  2
 2  2
SYMM
1
1.0     0.0     0.0
0.0     1.0     0.0
0.0     0.0     1.0
-1.0    0.0     0.0
0.0     -1.0    0.0
0.0     0.0     1.0
2
1.0     0.0     0.0
0.0     1.0     0.0
0.0     0.0     1.0
1.0     0.0     0.0
0.0     -1.0    0.0
0.0     0.0     1.0
pair
5
1  2  jot1
2  3  jot1
3  4  jot1
1  4  jot1
1  3  jot2
ZJPR
zJ
COOR
0.000000        0.000000        0.000000
3.492312        -0.736819       1.410882
5.968508        2.007390        1.421620
2.476196        2.744209        0.010739
UBAR
MLTP
16
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
TEXP
END

But in output, we observed a line "No pseudospin Hamiltonians will be computed" and Multiplet is not printed.

So, my query is why Multiplet is not printed? Am I doing something wrong?