Title: Sample calculation
Program: AMS 2021.101
Author: John Doe
Formula: CH2
Calculation type: Single point (Phase gas)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM


Atomic coordinates [Å]


Charge: 0
Multiplicity: 3
Spin polarization: 2

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -0.163145 eV
Kinetic Energy 0.380486 eV
Coulomb (Steric+OrbInt) Energy -0.230001 eV
XC Energy -0.428570 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -0.441230 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000000065
Orthogonalized Fragments: 0.00000043412353
SCF: 0.00000199000001

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx 0.042271
quad-xy -0.796272
quad-xz 0.144144
quad-yy 1.264518
quad-yz -0.022432
quad-zz -1.306789


exact expectation value
Total S2 (S squared) 2.000000 2.006028


Cpu 2.156134
System 0.944059
Elapsed 3.604233

Input file

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