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


Atomic coordinates [Å]


Charge: 0
Multiplicity: 1

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.355395 eV
Kinetic Energy 0.971563 eV
Coulomb (Steric+OrbInt) Energy -0.719766 eV
XC Energy -0.805414 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.909013 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000083
Orthogonalized Fragments: 0.00002808857004
SCF: 0.00019169367778

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 0.000208
quad-xy 0.000326
quad-xz -0.000248
quad-yy -0.000050
quad-yz -0.000139
quad-zz -0.000159


Cpu 1.712107
System 0.712044
Elapsed 2.665370

Input file

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