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 -0.358461 eV
Kinetic Energy 0.957122 eV
Coulomb (Steric+OrbInt) Energy -0.704984 eV
XC Energy -0.805993 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.912316 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000002991
Orthogonalized Fragments: 0.00001054180755
SCF: 0.00003579960101

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 -0.000030
quad-xy -0.000240
quad-xz -0.000148
quad-yy -0.000108
quad-yz -0.000107
quad-zz 0.000138


Cpu 2.060128
System 0.688043
Elapsed 3.392177

Input file

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