GAMESS(US)

From Zori Wiki

Example of how to generate Zori input files from a [GAMESS(US) (http://www.msg.ameslab.gov/GAMESS/GAMESS.html)] single point Hartree-Fock calculation.

  1. Run a single point GAMESS calculation on the atom or molecule of interest. Do not forget to localize the orbitals using a localization scheme otherwise gamess2xml will fail to convert your output into Zori input. See for example the HNO input file.
  2. If your path settings are correctly set to include the gamess2xml.py script you can convert the GAMESS .dat and .out files to Zori input as follows:

Here is a sample GAMESS header. In bold we show the required flags for the converter to work in a sane way.

$CONTRL SCFTYP=RHF RUNTYP=ENERGY COORD=CART PLTORB=.TRUE. LOCAL=BOYS $END
 $LOCAL PRTLOC=.TRUE. CVGLOC=1.0E-8 MAXLOC=1000 FCORE=.TRUE. $END
 $SYSTEM TIMLIM=2 MEMORY=500000 $END
 $STATPT OPTTOL=1.0E-5  $END
 $BASIS  GBASIS=TZV  $END
 $GUESS  GUESS=HUCKEL $END
 $DATA

You must execute the following line to convert the Gamess .dat and .out files to a Zori wave function file:

gamess2xml.py hno.dat hno.out > hno-orbitals.xml

  3. Currently gamess2xml.py generates a file called name-psi.xml which contains a wave function with no correlation function.
      Make sure to double check this file for correctness.

A suggested set of parameters for the end of your name-orbitals.xml file. These parameters relate to the linear-scaling Grid

 <Options MOVectorCutoff="1E-100" PrimitiveVectorCutoff="1E-100" Spline="True"
 NumSplineKnots="2200" SplineType="Contraction" SplineDerivs="True"
 ContractionAmplitudeCutoff="1E-14" LocalizationRadius="200"
 OrbitalBasisProductCutoff="1E-12" OrbitalBasisProductFraction="1.0"
 ContractionMinExtent="11.0" ContractionMaxExtent="12.0" >
 </Options><Grid UseGrid="True" Padding="18.5" NumElements="5000" Step="2.0">
 </Grid>

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