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 -0.352521 eV
Kinetic Energy -1.491532 eV
Coulomb (Steric+OrbInt) Energy 1.054351 eV
XC Energy -0.359380 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -1.149083 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000312
Orthogonalized Fragments: 0.00013305542242
SCF: 0.00088419663051

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 -0.000425
quad-xy -0.002759
quad-xz 0.002445
quad-yy -0.001865
quad-yz 0.001001
quad-zz 0.002290


Cpu 1.472092
System 0.688043
Elapsed 2.416610

Input file

Report data Creative Commons License
This HTML file Creative Commons License