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7.5 CASSCF and MRCI
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7 INTRODUCTORY EXAMPLES
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7.3 Geometry optimizations
7.4 CCSD(T)
The following job does a CCSD(T) calculation using a larger (
VTZ
) basis (this includes an
function on oxygen and a
function on the hydrogens).
Input:
h2o_ccsdt_vtz.com
Output:
h2o_ccsdt_vtz.out
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000
function on oxygen and a 
function on the hydrogens).