Example: Basis set and integration accuracy convergence test: Methane¶

#! /bin/sh


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

rm -f runset
for b in SZ DZ DZP TZP TZ2P QZ4P
do
    "$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -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
    "$AMSBIN/amsreport" "methane.$b.results/adf.rkf" BondingEnergy
done

rm -f runset
for i in 2 3 4 5
do
    "$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -b DZP -i $i -j methane.$i>> runset
done
"$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -b DZP -i Basic -j methane.bb>> runset
"$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -b DZP -i Normal -j methane.bn>> runset
"$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -b DZP -i Good -j methane.bg>> runset
"$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -b DZP -i VeryGood -j methane.bv>> runset
"$AMSBIN/amsprep" -t "$AMSHOME/examples/adf/ConvergenceTestCH4/methane.ams" -b DZP -i Excellent -j methane.be>> runset

chmod +x runset
./runset

echo Integration convergence of Bonding Energy, 2 3 4 5
for i in 2 3 4 5
do
    "$AMSBIN/amsreport" "methane.$i.results/adf.rkf" BondingEnergy
done

echo Integration Becke convergence of Bonding Energy, Basic, Normal, Good, VeryGood, Excellent
"$AMSBIN/amsreport" "methane.bb.results/adf.rkf" BondingEnergy
"$AMSBIN/amsreport" "methane.bn.results/adf.rkf" BondingEnergy
"$AMSBIN/amsreport" "methane.bg.results/adf.rkf" BondingEnergy
"$AMSBIN/amsreport" "methane.bv.results/adf.rkf" BondingEnergy
"$AMSBIN/amsreport" "methane.be.results/adf.rkf" BondingEnergy

echo Ready