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exercises:2014_ethz_mmm:single_point_calculation

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exercise:single_point_calculation [2014/02/21 10:37] – oschuettexercise:single_point_calculation [2014/02/21 14:06] – oschuett
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 This is the energy (in Hartree) for a system of 2 Ar atoms at distance $ r=3.00 Å$ This is the energy (in Hartree) for a system of 2 Ar atoms at distance $ r=3.00 Å$
 +
 +Note, that in the input-file ''EPSILON'' is given in units of //Kelvin//, whereas in the output the energy is printed in //Hartree//, which is the unit of energy in the system of atomic units (a.u.). To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668154 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ .
  
 ===== Part II: Computation of the LJ energy curve ===== ===== Part II: Computation of the LJ energy curve =====
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           &LENNARD-JONES ! Lennard-Jones Ne parameters           &LENNARD-JONES ! Lennard-Jones Ne parameters
            atoms Ne Ne             atoms Ne Ne 
-           EPSILON 36.8  +           EPSILON    [K_e] 36.8  
-           SIGMA 2.8 +           SIGMA [angstrom]  2.8 
-           RCUT 25.0+           RCUT  [angstrom] 25.0
           &END LENNARD-JONES           &END LENNARD-JONES
          &END NONBONDED          &END NONBONDED
exercises/2014_ethz_mmm/single_point_calculation.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1