/Tetracene/Trimers Trimer_ABI

Title:	/Tetracene/Trimers Trimer_ABI
Browse item:	https://iochem-bd.urv.es:443/browse/handle/100/2055
Program:	GronOR 23.00 (under active development)
Author:	Ionut Octavian, Stan
Formula:	C 54 H 36
Calculation type:	NOCI
Method(s):	NOCI-Fragments

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge	0.0000
Multiplicity	1
tauCI	.100E-04
Vector and Integral Info	(No title provided by user) Integrals generated by Gateway/Seward, Wed Aug 28 19:57:34 2024
Vector and Integral Info	Integrals in Common molecular orbital basis with tau_MO = 0.100E-03 from openMolcas to GronOr by rdtraint
Nuclear repulsion energy	1444.00948619 Eh
Number of fragments	3

Fragment wave functions

	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33
Active	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8	8
Inactive	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38	38
Determinants	2418	2418	2418	2404	1495	1495	2418	1897	1941	2418	2418	2418	2418	2404	2418	1495	2418	1495	1941	1897	1897	1941	2418	2404	2418	2418	2418	1495	1495	2418	2418	1941	1897
Frozen	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18	18
Fragment basis	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78	78

MEBFs

	S0 S0 S0	S0 S0 S1	S0 S1 S0	S1 S0 S0	T1 T1 S0	T1 S0 T1	S0 T1 T1	D+ D- S0	D- D+ S0	S0 D+ D-	S0 D- D+
1	S0	S0	S0	S1	T1	T1	S0	D+	D-	S0	S0
2	S0	S0	S1	S0	T1	S0	T1	D-	D+	D+	D-
3	S0	S1	S0	S0	S0	T1	T1	S0	S0	D-	D+

NOCI energies and wave functions

Hamiltonian matrix

Overlap

NOCI states

State	1	2	3	4	5	6	7	8	9	10	11

Electronic coupling (meV)

Timing

Environment
Task size	32
Number of processors	0
Number of GPU processors	1
Number of non-accelerated ranks	6399
Number of accelerated ranks	1

Timing
Start	24/08/30 01:18:50
End	24/08/30 03:58:48
Wall time	9597.949

Report data

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