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This chapter gives examples of some common input files for the run_mol.x executable.
It should not be used as a substitute for reading the previous chapter which explains how input is entered; nor a substitute for a careful examination of the following chapter which gives the exhaustive keyword documentation.
The following is a restricted Hartree-Fock calculation for H2O with a manually entered basis set.
{ name= h2o charge= 0 multiplicity= 1 atoms= { list_order= { label= pos= basis= } list= { O 0.000000 .000000 .000000 O-DZP H 1.107 1.436 .0 H-DZP H 1.107 -1.436 .0 H-DZP } } basis_sets= { list= { O-DZP { S 6 7816.54000000 0.00203100 1175.82000000 0.01543600 273.18800000 0.07377100 81.16960000 0.24760600 27.18360000 0.61183200 3.41360000 0.24120500 S 1 9.53220000 1.00000000 S 1 0.93980000 1.00000000 S 1 0.28460000 1.00000000 P 4 35.18320000 0.01958000 7.90400000 0.12418900 2.30510000 0.39472700 0.71710000 0.62737500 P 1 0.21370000 1.00000000 D 1 0.85000000 1.00000000 } H-DZP { S 3 19.24060000 0.03282800 2.89920000 0.23120800 0.65340000 0.81723800 S 1 0.17760000 1.00000000 P 1 1.00000000 1.00000000 } } } scfdata= { initial_guess= atom kind= rhf direct= on diis= on diis_keep= 8 diis_start= 0 } put scf } |