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 -0.343456 eV
Kinetic Energy 0.957923 eV
Coulomb (Steric+OrbInt) Energy -0.714545 eV
XC Energy -0.806116 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.906195 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000198
Orthogonalized Fragments: 0.00002715959350
SCF: 0.00018922206179

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 0.000008
quad-xy 0.000477
quad-xz -0.000280
quad-yy 0.000021
quad-yz -0.000137
quad-zz -0.000029


Cpu 1.624101
System 0.744046
Elapsed 2.586448

Input file

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