[CPMD-list] LSD

[Salomon Billeter]

Dear Natasa,

the option for the restricted open-shell calculation is

LOW SPIN EXCITATION

in the &SYSTEM section. It defaults to the first excited singlet state. If
you want to calculate the lowest triplet state, you have to add

LSE PARAMETERS
  0.0 1.0

(zero times mixed state plus triplet). The reference for the method is:

I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060
(1998).

Best regards,
Salomon