Title: /Al6Cr6_models/Cr0_2_4 Cr_0_2_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1715
Program: ADF 2013
Author: Bandeira, Nuno
Formula: H 54 Al 6 Cr 6 O 43 Zn 2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge 8
Multiplicity 19
Spin polarization : 18

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.33
System 0.19
Elapsed 0.62

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.52
System 0.21
Elapsed 0.84

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.53
System 0.20
Elapsed 0.83

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.46
System 0.20
Elapsed 0.77

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.41
System 0.21
Elapsed 0.73

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -428.0270 eV
Kinetic Energy 487.7325 eV
Coulomb (Steric+OrbInt) Energy -61.7103 eV
XC Energy -504.6684 eV
Solvation -73.6507 eV
Total Bonding Energy -580.3239 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00036543926589
Orthogonalized Fragments: 0.00262339346561
SCF: 0.00120712429937

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

quad-xx -41.59163845
quad-xy 5.29520961
quad-xz -12.18482720
quad-yy -34.68106427
quad-yz 0.30823502
quad-zz 76.27270272

S**2

exact expectation value
Total S2 (S squared) 90.00000 90.12072

Timing

Factor
Cpu 83685.14
System 3474.58
Elapsed 87360.77

Input file



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