DDAP SPIN DENSITY charges

Simone Piccinin piccini... at gmail.com
Mon Feb 23 14:20:59 CET 2015


Dear all,

I performed a single-point DFT-PBE simulation of an O2 molecule in a 
triplet state.
I noticed that the "DDAP SPIN DENSITY charges" on the O atoms have an 
opposite 
sign with respect to Mulliken or Hirshfeld spin moments (see attached 
input/output files).
Is there any reason why the sign is reversed for the DDAPC spin moments, or 
am I
doing something wrong?

On the same topic, I'd be interested in using the charge or spin on 
selected atoms 
as a reaction coordinate to model charge transfer processes, along the 
lines of this work: 
M. Sulpizi at al. J. Theor. Comp. Chem 4, 985 (2006) 
http://www.worldscientific.com/doi/abs/10.1142/S0219633605001957
I think one could use the existing restraining potential provided by 
the DDAPC_RESTRAINT
feature of CP2K and perform an umbrella sampling simulation. Is there any 
plan to 
include the DDAPC charge/spin as a collective variable to perform 
metadynamics too?

Thanks a lot!
Simone
---
Simone Piccinin
CNR-IOM c/o SISSA
Via Bonomea 265
34136 Trieste
Tel: +39-040-3787317
email: picc... at iom.cnr.it
 
 

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