GENERAL INFO
| Title: | Sample title |
| Program: | Molcas 8.0 - service pack 1 |
| Author: | Test author |
| Formula: | C 2 H 4 O 2 |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
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 |
| Relativistic Douglas-Kroll-Hess integrals: |
| - Parametrization : EXP |
| - DKH order of Hamiltonian: 2 |
| - DKH order of Properties : 0 |
| - multipole moment operators |
| - electric potential operators |
| - contact operators |
| Atomic mean-field integrals |
| Cholesky decomposed two-electron repulsion integrals |
| - CD Threshold: 0.10E-05 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.518217 |
| C1 | O3 | 1.429842 |
| C1 | O4 | 1.252155 |
| C2 | H5 | 1.108396 |
| C2 | H6 | 1.108304 |
| C2 | H7 | 1.103172 |
| O3 | H8 | 1.009919 |
JOB |
CASSCF
Wave function specification
| Number of closed shell electrons | 24 |
| Number of electrons in active shells | 8 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 12 |
| Number of active orbitals | 8 |
| Number of secondary orbitals | 156 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
CI expansion specifications
| Number of determinants | 2485 | ||
| 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 | -228.159767 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 11111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 13a | 1.973250 |
| 14a | 1.941881 |
| 15a | 1.974980 |
| 16a | 1.978943 |
| 17a | 0.058082 |
| 18a | 0.024271 |
| 19a | 0.029096 |
| 20a | 0.019497 |
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
LoProp Charges
Mulliken atomic charges
CASPT2
Wave function specification
| Number of closed shell electrons | 16 |
| Number of electrons in active shells | 8 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 8 |
| Number of active orbitals | 8 |
| Number of secondary orbitals | 156 |
| Spin quantum number | 0.0 |
| State symmetry | 1 |
| Total molecular charge | 0.00 |
Orbital specifications
Electrostatic moments
Charge
| 0.000 |
Dipole moment [Debye]
| 1 |
|---|
Quadrupole moment [Debye**Ang]
| 1 |
|---|
Population analysis
Mulliken atomic charges
Single-State CASPT2
| Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
|---|---|---|---|---|
| 1 | -228.8329006971 | 0.00 | 0 | 0.84982 |
HZERO
| Type | Value |
|---|---|
| H(0): | STANDARD IPEA |
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