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DFT magnetizability for open-shell systems

Posted: 28 Mar 2018, 23:32
by amd_maniac
Dear Dalton developers,

I've tried to perform open-shell calculations of molecular magnetizability for NH2 within DFT framework, however, calculations end up with the message:

Number of electrons from numerical integration: 7.999999
Number of electrons from orbital occupations: 9.000000
Error in the number of electrons: -1.000001
Error larger than DFTELS (set input): 0.001000
Calculation aborted.
@ Reason: Wrong number of electrons in DFTINT. Calculation aborted.
Is there a way to somehow circumvent this issue? HF calculations work fine.

Thank you.

Re: DFT magnetizability for open-shell systems

Posted: 29 Mar 2018, 08:57
by rinkevic
Dear user,

Open-Shell DFT module in DALTON currently works only with RESPONSE module, so you can not use ABACUS to compute molecular properties. To overcome this issue please define magnetizability using linear response function in RESPONSE module. Side note, orbital magnetizability is minor contribution to overall magnetizability of open-shell system.

Regards, Zilvinas.