[Pw_forum] Open shell system calculations
zaporozhets.i.o at gmail.com
Thu Aug 10 08:29:12 CEST 2017
Dear PW community,
I am working with an open-shell system which requires a lot of
computational efforts. Is it possible to use other options than
spin-polarized calculations (nspin = 2) to reduce computational cost, for
example, restricted open-shell DFT? Is there any physical meaning to the
results obtained with spin-unpolarized (nspin = 1) calculations in case of
the open-shell system?
Master student in Chemistry
Kharkiv National University, Ukraine
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