Title: | /US2(2+)/S=0 CAS(4,8)PT2_single_point_linear |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1941 |
Program: | Molcas v8.0.14-09-21 - |
Author: | Bandeira, Nuno |
Formula: | S 2 U 1 |
Calculation type: | Single point |
Method: | CASSCF CASPT2 |
Character Table for C1
Charge | 2.000 |
Multiplicity | 1 |
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 |
Two-Electron Repulsion integrals |
Atom1 | Atom2 | Distance |
---|---|---|
U1 | S2 | 2.193387 |
U1 | S3 | 2.193387 |
Number of closed shell electrons | 118 |
Number of electrons in active shells | 4 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 59 |
Number of active orbitals | 8 |
Number of secondary orbitals | 78 |
Spin quantum number | 0.0 |
State symmetry | 1 |
Total molecular charge | 2.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 0 |
Inactive orbitals | 59 |
Active orbitals | 8 |
RAS1 orbitals | 0 |
RAS2 orbitals | 8 |
RAS3 orbitals | 0 |
Secondary orbitals | 78 |
Deleted orbitals | 0 |
Number of basis functions | 145 |
Number of determinants | 406 | ||
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 | -28746.365034 | 0.00 | 0 |
Conf | 11111111 | 1 |
---|
Symmetry 1 | 1 |
---|---|
60a | 1.919223 |
61a | 1.998599 |
62a | 0.039315 |
63a | 0.039314 |
64a | 0.000034 |
65a | 0.001064 |
66a | 0.001224 |
67a | 0.001227 |
2.000 |
1 |
---|
1 |
---|
Number of closed shell electrons | 20 |
Number of electrons in active shells | 4 |
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 | 8 |
Number of secondary orbitals | 78 |
Spin quantum number | 0.0 |
State symmetry | 1 |
Total molecular charge | 2.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 49 |
Inactive orbitals | 10 |
Active orbitals | 8 |
Secondary orbitals | 78 |
Deleted orbitals | 0 |
Number of basis functions | 145 |
2.000 |
1 |
---|
1 |
---|
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
---|---|---|---|---|
1 | -28747.1009855799 | 0.00 | 0 | 0.73582 |
Type | Value |
---|---|
H(0): | STANDARD IPEA |
Imaginary level shift: | 0.10000000 |