GENERAL INFO
| Title: | Testset calculation |
| Program: | GronOR 21.00 (under active development) |
| Formula: | C 12 O 4 N 4 H 8 |
| Calculation type: | NOCI |
| Method(s): | NOCI-Fragments |
MOLECULAR INFO
| Charge | 0.0000 |
| Multiplicity | 1 |
| tauCI | .100E-02 |
| Vector and Integral Info | (No title provided by user) Integrals generated by Gateway/Seward, Sun May 2 12:09:34 2021 |
| Integrals in Common molecular orbital basis with tau_MO = 0.100E-04 from openMolcas to GronOr by rdtraint |
|
| Nuclear repulsion energy | -44.56587877 Eh |
| Number of fragments | 2 |
Fragment wave functions
| 1 | 2 | 3 | 4 | |
|---|---|---|---|---|
| Active | 6 | 6 | 6 | 6 |
| Inactive | 22 | 22 | 22 | 22 |
| Determinants | 128 | 174 | 128 | 174 |
| Frozen | 10 | 10 | 10 | 10 |
| Fragment basis | 51 | 51 | 51 | 51 |
MEBFs
| S0S0 | S0S1 | S1S0 | S1S1 | |
|---|---|---|---|---|
| 1 | 1 | 1 | 2 | 2 |
| 2 | 3 | 4 | 3 | 4 |
NOCI energies and wave functions
Hamiltonian matrix
Overlap
NOCI states
| State | 1 | 2 | 3 | 4 |
|---|
Electronic coupling (meV)
Timing
| Environment | |
|---|---|
| Task size | 32 |
| Number of processors | 24 |
| Number of GPU processors | 2 |
| Number of non-accelerated ranks | 10 |
| Number of accelerated ranks | 6 |
| Timing | |
|---|---|
| Start | 21/05/04 17:06:39 |
| End | 21/05/04 17:08:05 |
| Wall time | 85.778 |
Report data
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