Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH4
Calculation type: Single point (Phase gas)
Method(s): DFT ( OPTX PBEc )
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 -0.342215 eV
Kinetic Energy 0.838714 eV
Coulomb (Steric+OrbInt) Energy -0.605897 eV
XC Energy -0.755782 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.865180 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000210
Orthogonalized Fragments: 0.00011727701607
SCF: 0.00073161926161

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 0.001753
quad-xy -0.002249
quad-xz 0.001974
quad-yy -0.003930
quad-yz 0.001655
quad-zz 0.002177


Cpu 1.688105
System 0.720045
Elapsed 2.606809

Input file

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