GENERAL INFO
| Title: | Testset calculation |
| Program: | GronOR 21.00 (under active development) |
| Formula: | C 4 H 6 |
| 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, Sun May 2 12:14:26 2021 |
| Integrals in RASSCF average (pseudo-natural) orbitals from openMolcas to GronOr by rdtraint |
|
| Nuclear repulsion energy | 103.26212357 Eh |
| Number of fragments | 1 |
Fragment wave functions
| 1 | |
|---|---|
| Active | 4 |
| Inactive | 13 |
| Determinants | 20 |
| Frozen | 0 |
| Fragment basis | 17 |
MEBFs
| S | |
|---|---|
| 1 | 1 |
NOCI energies and wave functions
Hamiltonian matrix
Overlap
NOCI states
| State |
|---|
Electronic coupling ()
Timing
| Environment | |
|---|---|
| Task size | 32 |
| Number of processors | 24 |
| Number of GPU processors | 2 |
| Number of non-accelerated ranks | 3 |
| Number of accelerated ranks | 2 |
| Timing | |
|---|---|
| Start | 21/05/04 17:23:42 |
| End | 21/05/04 17:23:42 |
| Wall time | 0.186 |
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