Methane: basis set and integration accuracy convergence test

Sample directory: adf/ConvergenceTestCH4/

In this example you will find how to use adfprep to test convergence of the bonding energy with respect to basis set and integration accuracy. adfreport is used to collect the resulting bonding energies.

rm -f runset
for b in SZ DZ DZP TZP TZ2P QZ4P
do
    "$ADFBIN/adfprep" -t "$ADFHOME/examples/adf/ConvergenceTestCH4/methane.adf" \
                      -b $b -j methane.$b >> runset
done

chmod +x runset
./runset

echo Results
echo Basis set convergence of Bonding Energy, SZ DZ DZP TZP TZ2P QZ4P
for b in SZ DZ DZP TZP TZ2P QZ4P
do
    "$ADFBIN/adfreport" "methane.$b.t21" BondingEnergy
done

rm -f runset
for i in 2 3 4 5
do
    "$ADFBIN/adfprep" -t "$ADFHOME/examples/adf/ConvergenceTestCH4/methane.adf" \
                      -b DZP -i $i -j methane.$i >> runset
done

chmod +x runset
./runset

echo Integration convergence of Bonding Energy, 2 3 4 5
for i in 2 3 4 5
do
    "$ADFBIN/adfreport" "methane.$i.t21" BondingEnergy
done

echo Ready