| 10:37:15 AM PST - Wed, Feb 1st 2012 |
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TRAGETSYM is defined in the manual just above the symmetry description. If you are going to limit the excitation space to a certain symmetry by setting the SYMMETRY keyword you need to specify the irreducible representation of the symmetry of state(s) you're interested in. For example A1g, T2g, etc. Hence, you need to know what the point group symmetry of your molecule is and the state symmetry label (you can look it up in a standard text book).
Bert
Quote: Feb 1st 2:59 pmi am doing a single point in tddft, but the roots are disorder (i think). I am interested in the optically allowed transitions and i will add the the keyword SYMMETRY but i do not understand the keyword TARGETSYM; the manual say TARGETSYM must be specified when SYMMETRY is invoked" . Can someone help me? |