[DFTB-Plus-User] How to run a organic radical cation

Francisco Adasme francisco.adasme at gmail.com
Wed Jul 31 03:26:47 CEST 2019

Dear DFTB+ members,

I'm interested in doing some SCC calculations on an organic molecule in a
radical cation state. In pure QM software, I'd set the charge to 1 and
multiplicity to 2. What options should I set to model this since there is
no multiplicity keyword? I found this answer
referring to the SpinPolarisation option, which also needs SpinConstants,
but I don't know what values to use.

Additionally, is there a way to constrain the charge to a specified
molecular fragment?, as I note that other programs support this.

Best regards,

Francisco Adasme CarreƱo
Bioinformatics Engineer, PhD
Center for Bioinformatics and Molecular Simulations, CBSM
Universidad de Talca
Av. Lircay S/N, Talca, Chile
T: (+56) 71 2 201 798
E: francisco.adasme at gmail.com or fadasmec at utalca.cl
URL: http://about.me/franciscoadasme,
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