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40.4.5 Transition state of the HCN - HNC isomerization

The first example shows how to do a MP2 transition state optimization. The initial Hessian is taken from a previous HF frequency calculation.

hcn_mp2_ts.com

The second example shows how to do a CCSD(T) optimization with an MP2 hessian. Note that currently the CCSD(T) gradient is computed numerically using finite energy differences, and this can take long time for larger molecules. The calculation of the MP2 hessian finite differences of analytical gradients.

hcn_ccsd_ts.com

The last example shows how to do a MRCI+Q (MRCI with Davidson correction) optimization with an CASPT2 hessian. As for CCSD(T), the MRCI+Q gradient as computed numerically, while the CASPT2 hessian is obtained using finite differences of analytical CASPT2 gradients.

hcn_mrci_ts.com



molpro@molpro.net
Sep 24, 2008