GENERAL INFO
| Title: | Testset calculation |
| Program: | GronOR 21.00 (under active development) |
| Formula: | C 17 H 17 |
| Calculation type: | NOCI |
| Method(s): | NOCI-Fragments |
MOLECULAR INFO
| Charge | 0.0000 |
| Multiplicity | 2 |
| tauCI | .100E-08 |
| Vector and Integral Info | (No title provided by user) Integrals generated by Gateway/Seward, Sun May 2 12:42:10 2021 |
| Integrals in Common molecular orbital basis with tau_MO = 0.100E-05 from openMolcas to GronOr by rdtraint |
|
| Nuclear repulsion energy | 738.52142153 Eh |
| Number of fragments | 2 |
Fragment wave functions
| 1 | 2 | 3 | 4 | |
|---|---|---|---|---|
| Active | 2 | 2 | 3 | 3 |
| Inactive | 27 | 27 | 30 | 30 |
| Determinants | 1 | 2 | 1 | 9 |
| Frozen | 0 | 0 | 0 | 0 |
| Fragment basis | 32 | 32 | 38 | 38 |
MEBFs
| T Q | T D | S D | |
|---|---|---|---|
| 1 | 1 | 1 | 2 |
| 2 | 3 | 4 | 4 |
NOCI energies and wave functions
Hamiltonian matrix
Overlap
NOCI states
| State | 1 | 2 | 3 |
|---|
Electronic coupling (meV)
Timing
| Environment | |
|---|---|
| Task size | 32 |
| Number of processors | 24 |
| Number of GPU processors | 2 |
| Number of non-accelerated ranks | 1 |
| Number of accelerated ranks | 2 |
| Timing | |
|---|---|
| Start | 21/05/04 17:24:21 |
| End | 21/05/04 17:24:27 |
| Wall time | 6.599 |
Report data
This HTML file
