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Examples

Figure 1: Example of a CASSCF single-point calculation for H$_2$O using a valence active space 3a$_1$ 1b$_1$ 2b$_2$.
\begin{figure}\begin{verbatim}% 6-31G** H2O Test CASSCF Energy Point psi: ( ... ...31G**'' zmat = ( o h 1 1.00 h 1 1.00 2 103.1 ) )\end{verbatim} \end{figure}

T. Daniel Crawford 2009-02-16