GENERAL INFO
| Title: | /NpS2(2+)/S=3_2 Linear_CAS(13,13)PT2_optimisation |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1927 |
| Program: | Molcas v8.0.14-09-21 - |
| Author: | Bandeira, Nuno |
| Formula: | Np 1 S 2 |
| Calculation type: | Single point |
| Method: | CASSCF CASPT2 |
MOLECULAR INFO
Symmetry
Character Table for C1
| Charge | 2.000 |
| Multiplicity | 4 |
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-03 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Np1 | S3 | 2.256940 |
| Np1 | S2 | 2.255557 |
JOB |
RASSCF
Wave function specification
| Number of closed shell electrons | 110 |
| Number of electrons in active shells | 13 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 55 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 77 |
| Spin quantum number | 1.5 |
| State symmetry | 1 |
| Total molecular charge | 2.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 0 |
| Inactive orbitals | 55 |
| Active orbitals | 13 |
| RAS1 orbitals | 0 |
| RAS2 orbitals | 13 |
| RAS3 orbitals | 0 |
| Secondary orbitals | 77 |
| Deleted orbitals | 0 |
| Number of basis functions | 145 |
CI expansion specifications
| Number of determinants | 1656369 | ||
| 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 | -29533.506886 | 0.00 | 0 |
Wave functions / Weights of the most important CSFs
| Conf | 1111111111111 | 1 |
|---|
Natural Occupation numbers
Active orbitals
| Symmetry 1 | 1 |
|---|---|
| 56a | 1.872767 |
| 57a | 1.971160 |
| 58a | 1.971160 |
| 59a | 0.155399 |
| 60a | 0.998392 |
| 61a | 1.871448 |
| 62a | 0.500359 |
| 63a | 0.500789 |
| 64a | 0.501811 |
| 65a | 0.501380 |
Electrostatic moments
Charge
| 2.000 |
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 | 12 |
| Number of electrons in active shells | 13 |
| Max number of holes in RAS1 space | 0 |
| Max nr of electrons in RAS3 space | 0 |
| Number of inactive orbitals | 6 |
| Number of active orbitals | 13 |
| Number of secondary orbitals | 77 |
| Spin quantum number | 1.5 |
| State symmetry | 1 |
| Total molecular charge | 2.00 |
Orbital specifications
| Symmetry species | 1 |
| a | |
| Frozen orbitals | 49 |
| Inactive orbitals | 6 |
| Active orbitals | 13 |
| Secondary orbitals | 77 |
| Deleted orbitals | 0 |
| Number of basis functions | 145 |
Electrostatic moments
Charge
| 2.000 |
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 | -29534.1992406194 | 0.00 | 0 | 0.76401 |
HZERO
| Type | Value |
|---|---|
| H(0): | STANDARD IPEA |
| Imaginary level shift: | 0.10000000 |
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