Protocol gradient

This protocol calculates and prints gradient on atoms. This calculation also includes energy.

Keywords used

Keywords specific for this protocol:

Other keywords used by this protocol:

Examples

The following examples, along with all other files needed to run them, can be found in the directory cuby4/protocols/gradient/examples

#===============================================================================
# Gradient example 1
#===============================================================================

# There's not much to show here...

job: gradient

# Water molecule from A24 data set - CCSD(T) geometry
geometry: A24:water
charge: 0

# Calculate gradient at HF/6-31G level in Turbomole
interface: turbomole
method: hf
basisset: 6-31G