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34 ENERGY GRADIENTS AND
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33.6 Examples
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33.6.1 SO calculation for
33.6.2 SO calculation for the I-atom using ECPs
Input:
i_ecp.com
Output:
i_ecp.out
Input:
i_ecp_cpp.com
Output:
i_ecp_cpp.out
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002