Title: | /NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_point |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1925 |
Program: | Molcas v8.0.14-09-21 - |
Author: | Bandeira, Nuno |
Formula: | Np 1 S 2 |
Calculation type: | Single point |
Method: | CASSCF CASPT2 |
Character Table for C1
Charge | 2.000 |
Multiplicity | 4 |
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 |
Atom1 | Atom2 | Distance |
---|---|---|
Np1 | S3 | 2.587977 |
Np1 | S2 | 2.570578 |
S2 | S3 | 2.051153 |
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 |
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 |
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 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
1 | -29533.596355 | 0.00 | 0 |
Conf | 1111111111111 | 1 |
---|
Symmetry 1 | 1 |
---|---|
56a | 1.968692 |
57a | 1.998735 |
58a | 1.979977 |
59a | 1.992644 |
60a | 1.154710 |
61a | 0.969829 |
62a | 0.929987 |
63a | 0.768696 |
64a | 0.077199 |
65a | 0.861738 |
2.000 |
1 |
---|
1 |
---|
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 |
Symmetry species | 1 |
a | |
Frozen orbitals | 49 |
Inactive orbitals | 6 |
Active orbitals | 13 |
Secondary orbitals | 77 |
Deleted orbitals | 0 |
Number of basis functions | 145 |
2.000 |
1 |
---|
1 |
---|
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
---|---|---|---|---|
1 | -29534.2498908543 | 0.00 | 0 | 0.79099 |
Type | Value |
---|---|
H(0): | STANDARD IPEA |
Imaginary level shift: | 0.10000000 |