nwchem_input_emin 1

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_hf

title "H2 Hartree-Fock"

charge 0
geometry
H 0.0 0.0 0.0
H 0.0 0.0 1.4
end

basis
H library sto-3g
end

scf
iterations 100
end

task scf

"""
     return nw_input

Evaluate

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