[CPMD-list] Help for restricted-open shell Kohn Sham method

Gana Natarajan gn203 at cam.ac.uk
Tue Oct 10 21:09:09 CEST 2006


Dear all,

I wish to calculate the electronic density of states of a solid which has 
been geometry optimized in the first singlet restricted open-shell kohn 
sham (ROKS) excited state. Please let me know the procedure for this and 
the difference from the ground-state calculation.

Kind regards,

Gana 




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