GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 3 H 4 O 1 |
| Calculation type: | Geometry optimization |
| Method: | CASSCF |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 0.000 |
| Multiplicity | 1 |
Integrals
| Multipole Moment integrals up to order 2 |
| Kinetic Energy integrals |
| Nuclear Attraction integrals (point charge) |
| One-Electron Hamiltonian integrals |
| Two-Electron Repulsion integrals |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C4 | 1.217590 |
| C2 | C3 | 1.337513 |
| C2 | H8 | 1.075973 |
| C2 | H7 | 1.073626 |
| C3 | C4 | 1.502787 |
| C3 | H6 | 1.075311 |
| C4 | H5 | 1.094939 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 20 |
| Number of electrons in active shells | 10 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 10 |
| Number of active orbitals | 10 |
| Number of secondary orbitals | 80 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
CI expansion specifications
| Number of determinants | 31878 | ||
| 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 | -190.987197 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 11a | 1.983653 |
| 12a | 1.945221 |
| 13a | 1.906076 |
| 14a | 1.975567 |
| 15a | 1.978590 |
| 16a | 0.098530 |
| 17a | 0.051148 |
| 18a | 0.026154 |
| 19a | 0.022120 |
| 20a | 0.012939 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Report data
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