Title: Testset calculation
Program: GronOR 21.00 (under active development)
Formula: C 17 H 17
Calculation type: NOCI
Method(s): NOCI-Fragments

ATOM INFO

Atomic coordinates [Å]

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

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

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