Protocol atomic_charges

This protocol implements a calculation of atomic charges (this fucntionality must be supported by the interface used)

In addition to the individual charges, their sums over user-defined fragments can be printed if the defintion of the fragments is presented in the input (see the example).

Input structure

Optionally, following blocks can be defined in the input:

fragment_N - Blocks defining fragments, N=(1..X)

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/atomic_charges/examples

#===============================================================================
# Atomic charges protocol example
#===============================================================================

job: atomic_charges

# System specification
geometry: S66:water_dimer # Water dimer from the built-in S66 data set
charge: 0

# Method of calculation - the interface and must support the calculation 
# of atomic charges.
interface: turbomole
method: hf
basisset: SVP

# Type of charges (some interfaces support multiple options)
atomic_charges: mulliken

# Optional defintion of the fragments - in this case the individual molecules
# in the dimer
fragment_1:
  selection: "1-3"
fragment_2:
  selection: "4-6"

Produces output:

        _______  
       /\______\ 
      / /      / 
     / / Cuby /   Atomic charges calculation
     \/______/   
                 
Energy: -95338.454957 kcal/mol

Atomic charges (Mulliken charges):
   O   -0.3880
   H    0.1645
   H    0.1815
   O   -0.3392
   H    0.1906
   H    0.1906

Charge on fragments:
   1   -0.0420
   2    0.0420