[DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?
s043035 at center.wakayama-u.ac.jp
s043035 at center.wakayama-u.ac.jp
Mon Mar 29 17:55:31 CEST 2010
Dear all,
I'm usually using both DFTB+ and Gaussian03.
I need and want to output GRADIENT and DIPOLE and S**2 in DFTB+.
GRADIENT and DIPOLE and S**2 is usually output in Gaussian03 outputfile
(*.log) or checkpoint file(*.chk).
How should I output those, please? (How shoul I use Command of DFTB+ ?)
Thank you.
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Tokoyama
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