Title: Testset calculation
Program: GronOR 21.00 (under active development)
Formula: C 4 H 8
Calculation type: NOCI
Method(s): NOCI-Fragments

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge 0.0000
Multiplicity 3
tauCI .100E-04
Vector and Integral Info (No title provided by user)
Integrals generated by Gateway/Seward, Sun May 2 10:20:31 2021
Integrals in Common molecular orbital basis with tau_MO = 0.100E-04
from openMolcas to GronOr by rdtraint
Nuclear repulsion energy 69.64803263 Eh
Number of fragments 2

Fragment wave functions

1 2
Active 2 2
Inactive 7 7
Determinants 1 1
Frozen 0 0
Fragment basis 9 9

MEBFs

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 1
Number of accelerated ranks 2
Timing
Start 21/05/04 17:01:17
End 21/05/04 17:01:17
Wall time 0.234

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