Molcas Forum

chucksty

Member

From: Cambridge, UK

Registered: 2019-07-13

Posts: 26

Website

Activating UBAR and PLOT under poly_aniso job

Dear Molcas team,
I am using the poly_aniso module to compute the exchange interaction and magnetic property of a system with more than one lanthanide metal centre.
When running the single_aniso, I am able to generate plots using the PLOT keyword and also able to get info on the single-molecule relaxation pathways using the UBAR keyword.
However, even though the manual mentioned that this can still be done for poly_aniso, each time I run the poly_aniso, it doesn't generate any plot nor the necessary data needed to plot the energy barrier ("AB INITIO BLOCKING BARRIER" and 'DECOMPOSITION OF THE RASSI WAVE FUNCTIONS"). I would imagine that these two terms should be different if we compare the fragmented result from single_aniso and the full molecule from poly_aniso.

>>COPY $CurrDir/anisofiles/ANISOINPUT_A_Lu.input      $WorkDir/aniso_1.input
>>COPY $CurrDir/anisofiles/ANISOINPUT_Lu_B.input      $WorkDir/aniso_2.input
>>FOREACH J in ( -1.4, -1.2, -1.0, -0.8, -0.6, -0.4, -0.2, 0.0, 0.2, 0.4)
&poly_aniso
NNEQ
2 T F
1 1
4 4
PAIR
1
1 2 $J
PRLV
3
MLTP
2
4 2
NCUT
16
XFIE
0.1
HEXP
1 1.8
3
0.000000        -0.00060409
2.500000        0.84604
5.000000        1.41341
TEXP
4
1.999800        12.82487
2.248260        12.74152
2.499540        12.66942
2.749640        12.6494
CRYS
Er
UBAR
PLOT

Thanks
Chucksty