Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH4
Calculation type: Single point (Phase gas)
Method(s): DFT ( PBEc MPBEx )
PW92 == Not Default ==
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 -0.343100 eV
Kinetic Energy 0.852664 eV
Coulomb (Steric+OrbInt) Energy -0.620954 eV
XC Energy -0.747454 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.858844 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000209
Orthogonalized Fragments: 0.00011850975691
SCF: 0.00073345574279

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 0.000777
quad-xy -0.002252
quad-xz 0.001813
quad-yy -0.002985
quad-yz 0.001195
quad-zz 0.002208


Cpu 1.680105
System 0.716044
Elapsed 2.597290

Input file

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