gaussian_input_emin 2

Query

import math
import sys

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

Output

import math
import sys

def gen_input():
     """
     This function returns an input file for Gaussian that computes the ground state energy of H2 using Hartree-Fock
     """
     gauss_input = """%chk=h2.chk
     %mem=1GB
     %nprocshared=4
     #P HF/6-31G(d) opt
    
     H2 molecule
    
     0 1
     H
     H 1 1.0
     """

     return gauss_input

Evaluate

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