nwchem_input_emin 0

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 = """
start h2

title "H2 Hartree-Fock"

charge 0
geometry units angstroms
  H 0.0 0.0 0.0
  H 0.0 0.0 0.735
end

basis
  * library 6-31G**
end

dft
  xc b3lyp
end

task dft energy
"""
     return nw_input

Evaluate

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