GENERAL INFO
| Title: | /Tetracene/Dimers Dimer_BE |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2043 |
| Program: | GronOR 23.00 (under active development) |
| Author: | Ionut Octavian, Stan |
| Formula: | C 36 H 24 |
| Calculation type: | NOCI |
| Method(s): | NOCI-Fragments |
MOLECULAR INFO
| Charge | 0.0000 |
| Multiplicity | 1 |
| tauCI | .100E-04 |
| Vector and Integral Info | (No title provided by user) Integrals generated by Gateway/Seward, Wed Aug 28 19:33:45 2024 |
| Integrals in Common molecular orbital basis with tau_MO = 0.100E-03 from openMolcas to GronOr by rdtraint |
|
| Nuclear repulsion energy | 518.82997020 Eh |
| Number of fragments | 2 |
Fragment wave functions
| 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Active | 8 | 8 | 8 | 8 | 8 | 8 | 8 | 8 | 8 | 8 | 8 | 8 |
| Inactive | 38 | 38 | 38 | 38 | 38 | 38 | 38 | 38 | 38 | 38 | 38 | 38 |
| Determinants | 2418 | 2418 | 2404 | 1495 | 1897 | 1941 | 2418 | 2404 | 2418 | 1495 | 1941 | 1897 |
| Frozen | 18 | 18 | 18 | 18 | 18 | 18 | 18 | 18 | 18 | 18 | 18 | 18 |
| Fragment basis | 78 | 78 | 78 | 78 | 78 | 78 | 78 | 78 | 78 | 78 | 78 | 78 |
MEBFs
| S0 S0 | S0 S1 | S1 S0 | T1 T1 | D+ D- | D- D+ | |
|---|---|---|---|---|---|---|
| 1 | S0 | S0 | S1 | T1 | D+ | D- |
| 2 | S0 | S1 | S0 | T1 | D- | D+ |
NOCI energies and wave functions
Hamiltonian matrix
Overlap
NOCI states
| State | 1 | 2 | 3 | 4 | 5 | 6 |
|---|
Electronic coupling (meV)
Timing
| Environment | |
|---|---|
| Task size | 128 |
| Number of processors | 0 |
| Number of GPU processors | 1 |
| Number of non-accelerated ranks | 3599 |
| Number of accelerated ranks | 1 |
| Timing | |
|---|---|
| Start | 24/08/28 14:07:58 |
| End | 24/08/28 14:13:11 |
| Wall time | 312.761 |
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