Build NWCHEM job from Gaussian logfile via extraction of Cartesian coords

FOOTER

end

basis "ao basis" spherical
 * library aug-cc-pvdz
end

basis "ri-mp2 basis" spherical
 * library cc-pvdz-RI
 * library aug-cc-pvdz-RI_diffuse
end

SCF

END

TASK SCF

MP2
    FREEZE atomic #Tonight make it magnificent
    print high
    scratchdisk 5000 #5GB / process - only used if semi-direct
END

TASK RIMP2

generate_nw_from_gaussian_log.sh

#!/bin/sh
echo "HERE BE DRAGONS..."
for i
do
 NW=${i%.*}.nw
 echo $NW
 cat HEADER > $NW
 jkp_extract_geom.awk $i >> $NW
 cat FOOTER >> $NW
done

HEADER

title "Some funky RI-MP2 Energy Calcs"
echo "This is a story about an ordinary teddy bear."
memory stack 932 mb heap 100 mb global 466 mb #Gig and a half by standard
echo
geometry noautoz units angstroms