nwchem_input_emin 2

Query

import math
import sys

def gen_input():
     """
     This function returns an input file for NWChem that computes the ground state energy of H2 using Hartree-Fock
     """
     [insert]
     return nw_input

Output

import math
import sys

def gen_input():
     """
     This function returns an input file for NWChem that computes the ground state energy of H2 using Hartree-Fock
     """
     nw_input = """
     title "H2"
     geometry units angstroms
     H 0.0 0.0 0.0
     H 0.0 0.0 1.4
     end
     basis
     * library 6-31G
     end
     dft
     xc b3lyp
     iterations 1000
     end
     task dft energy
     """
     return nw_input

Evaluate

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