Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH4
Calculation type: Geometry optimization (Phase gas)
Method(s): DFT ( VWN )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å] (optimized)


Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.339201 eV
Kinetic Energy 0.818124 eV
Coulomb (Steric+OrbInt) Energy -0.607332 eV
XC Energy -0.766657 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.895066 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000197
Orthogonalized Fragments: 0.00011554422534
SCF: 0.00067697514044

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 0.002428
quad-xy -0.002627
quad-xz 0.001010
quad-yy -0.002437
quad-yz -0.000029
quad-zz 0.000009


Cpu 3.388211
System 0.812050
Elapsed 4.562557

Input file

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