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- Posts: 3
- Joined: 02 Mar 2018, 17:06
- First name(s): Šarūnas
- Last name(s): Masys
- Affiliation: Vilnius University
- Country: Lithuania
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
@ Reason: Wrong number of electrons in DFTINT. Calculation aborted.
Is there a way to somehow circumvent this issue? HF calculations work fine.
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- Posts: 12
- Joined: 04 Sep 2013, 14:22
- First name(s): Zilvinas
- Last name(s): Rinkevicius
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.
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