Gerrit-Jan Linker
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MOLCAS Gateway program The Gateway module collects information about molecular system (geometry, basis sets, symmetry) to be used for future calculations. It destroys the runfile so you should use it outside any optimisation loops. The Gateway program uses a subset of the input to Seward, all the keywords for Gateway can also be used for Seward. As an example of how Gateway can be used I have put 2 input files below. The first is with using Gateway and in the second I just use Seward. Both calculations are performing the same calculation with the same options and parameters. Note the shorter notation of the basisset used. Also note that after the COORD keyword the number 6 denotes the 6 atoms and the empty line after that is a requirement. Input using Gateway &GATEWAY &END COORD 6 H1 -1.224928 0.911425 0.000000 Angstrom H2 -1.224928 -0.911425 0.000000 Angstrom H3 1.224928 0.911425 0.000000 Angstrom H4 1.224928 -0.911425 0.000000 Angstrom C1 -0.657464 0.000000 0.000000 Angstrom C2 0.657464 0.000000 0.000000 Angstrom BASIS 6-31G** End of Input &SEWARD &END Title C2H4 End of input &SCF &END Title C2H2 Charge 0 End of input Input without using Gateway &SEWARD &END Title C2H4 Basis set H.3-21G.Binkley.3s.2s.. H1 -1.224928 0.911425 0.000000 Angstrom H2 -1.224928 -0.911425 0.000000 Angstrom H3 1.224928 0.911425 0.000000 Angstrom H4 1.224928 -0.911425 0.000000 Angstrom End of basis Basis set C.3-21G.Binkley.6s3p.3s2p.. C1 -0.657464 0.000000 0.000000 Angstrom C2 0.657464 0.000000 0.000000 Angstrom End of basis End of input &SCF &END Title C2H4 Charge 0 End of input
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