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qp2/man/qp_convert_output_to_ezfio.1

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.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
qp_convert_output_to_ezfio \- | Quantum Package >
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This Python script uses the \fI\%resultsFile\fP Python library to gather the
geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and
puts this data in an \fI\%EZFIO\fP database. Some constraints are necessary
in the output file : the run needs to be a single point HF, DFT or
CAS SCF\&.
.SH USAGE
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qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE
.ft P
.fi
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.B \-o, \-\-output=EZFIO_DIR
Renames the \fI\%EZFIO\fP directory. If this option is not present, the
default name fill be \fBFILE.ezfio\fP
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All the parameters of the wave functgion need to be presente in the
output file : complete description of the AO basis set, full set of
molecular orbitals, etc.
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The following keywords are necessary for GAU$$IAN
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.SH EXAMPLE
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.ft C
qp_convert_output_to_ezfio h2o.out \-o h2o
.ft P
.fi
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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