GENERAL INFO
| Title: | /env_corr/c2 sext_vac |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/462 |
| Program: | Molcas 18.09 - 750-g24a044e |
| Author: | Mariusz, Radon |
| Formula: | C6FeO12 |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
MOLECULAR INFO
Symmetry
Rotation around the x-axis
Character Table for C2
| Charge | -3.000 |
| Multiplicity | 6 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Velocity integrals |
| Relativistic Douglas-Kroll integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-05 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | O4 | 2.033959 |
| Fe1 | O3 | 2.033958 |
| Fe1 | O12 | 2.033958 |
| Fe1 | O13 | 2.033959 |
| Fe1 | O2 | 2.033958 |
| Fe1 | O11 | 2.033958 |
| O2 | C7 | 1.280224 |
| O3 | C6 | 1.280223 |
| O4 | C5 | 1.280222 |
| C5 | O10 | 1.221157 |
| C5 | C14 | 1.562214 |
| C6 | C7 | 1.562214 |
| C6 | O9 | 1.221157 |
| C7 | O8 | 1.221156 |
| O11 | C16 | 1.280224 |
| O12 | C15 | 1.280223 |
| O13 | C14 | 1.280222 |
| C14 | O19 | 1.221157 |
| C15 | C16 | 1.562214 |
| C15 | O18 | 1.221157 |
| C16 | O17 | 1.221156 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 152 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 76 |
| Number of active orbitals | 12 |
| Number of secondary orbitals | 362 |
| Spin quantum number | 2.5 |
| State symmetry | 1 |
| Total molecular charge | -3.00 |
Orbital specifications
| Symmetry species | 1 | 2 |
| a | b | |
| Frozen orbitals | 0 | 0 |
| Inactive orbitals | 39 | 37 |
| Active orbitals | 7 | 5 |
| RAS1 orbitals | 0 | 0 |
| RAS2 orbitals | 7 | 5 |
| RAS3 orbitals | 0 | 0 |
| Secondary orbitals | 182 | 180 |
| Deleted orbitals | 0 | 0 |
| Number of basis functions | 228 | 222 |
CI expansion specifications
| Number of determinants | 26176 | ||
| Number of root(s) required | 1 | ||
| CI roots used / Weights |
|
||
| Highest root included in the CI | 1 | ||
| Root passed to geometry opt. | 1 |
Energies
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
| 1 | -2398.059817 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111 22222 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 40a | 1.997804 |
| 41a | 0.997093 |
| 42a | 0.997093 |
| 43a | 0.999096 |
| 44a | 0.002911 |
| 45a | 0.002916 |
| 46a | 0.003091 |
| Symmetry 2 | 1 |
|---|---|
| 38b | 1.997804 |
| 39b | 0.997093 |
| 40b | 0.999096 |
| 41b | 0.002911 |
| 42b | 0.003091 |
Electrostatic moments
Charge
| -3.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
JOB |
CASPT2
Wave function specification
| Number of closed shell electrons | 106 |
| Number of electrons in active shells | 9 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 53 |
| Number of active orbitals | 12 |
| Number of secondary orbitals | 362 |
| Spin quantum number | 2.5 |
| State symmetry | 1 |
| Total molecular charge | -3.00 |
Orbital specifications
| Symmetry species | 1 | 2 |
| a | b | |
| Frozen orbitals | 12 | 11 |
| Inactive orbitals | 27 | 26 |
| Active orbitals | 7 | 5 |
| Secondary orbitals | 182 | 180 |
| Deleted orbitals | 0 | 0 |
| Number of basis functions | 228 | 222 |
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -2401.8769310265 | 0.00 | 0 | 0.50872 |
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