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#1 2020-07-16 11:27:33

chucksty
Member
From: Cambridge, UK
Registered: 2019-07-13
Posts: 26
Website

The flowchart of Single_aniso job

Dear Molcas Team,
I am trying to understand in details what the single_aniso module is doing, i.e. where is gets input data from, how it uses the data, modifies them and what other modules it communicates with as well as the routine of this calculation.

This will be really helpful because I am currently running a job that changing the MLTP block changes the wavefunction and Zeeman eigenstates printed out.
I tried to understand what the code is doing and why not specify the 'MLTP block' gives an entirely different result compare to the various specification of MLTP for example, for Dy3+;

MLTP
2
6 4

or 

MLTP
3
6 4 2

or

MLTP
5
6 4 6

Maybe my understanding of the manual is not that clear, but I was thinking the MLTP specification represent the true multiplicity of the metal ion. For example, the second MLTP above means I am considering 3 states (i.e. multiplicity (2l + 1) of 6 for S=5/2, 4 for S=3/2 and 2 for S=1/2? This is my understanding, but again, L is not a good quantum number for lanthanide, J is a better quantum number which I assume the default, which is;

MLTP
1
(not sure what number the default considers here, 10?)

considers, because the decomposition when MLTP is specified considers J=15/2 while when I specify the MLTP, decomposes the 5/2 states.

If there is no flowchart, please could you suggest an article where the full description of what single_aniso is doing is give? An article will be most appreciated.

Thank you in advance for the trouble.

Regards
David

Last edited by chucksty (2020-07-16 11:28:14)

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