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 0.973903 eV
Coulomb (Steric+OrbInt) Energy -0.722652 eV
XC Energy -0.806917 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.911061 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000053
Orthogonalized Fragments: 0.00000794789302
SCF: 0.00003541800567

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 -0.000018
quad-xy -0.000140
quad-xz -0.000027
quad-yy 0.000022
quad-yz 0.000110
quad-zz -0.000004


Cpu 1.768110
System 0.756047
Elapsed 2.766678

Input file

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