DFT magnetizability for open-shell systems

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amd_maniac
Posts: 3
Joined: 02 Mar 2018, 17:06
First name(s): Šarūnas
Last name(s): Masys
Affiliation: Vilnius University
Country: Lithuania

DFT magnetizability for open-shell systems

Post by amd_maniac » 28 Mar 2018, 23:32

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.
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NH2_xyz.out
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rinkevic
Posts: 12
Joined: 04 Sep 2013, 14:22
First name(s): Zilvinas
Last name(s): Rinkevicius

Re: DFT magnetizability for open-shell systems

Post by rinkevic » 29 Mar 2018, 08:57

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.

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