MECI Search - Open-Quantum-Platform/openqp GitHub Wiki

MECI Search Between S1 and S0 States of Ethylene with MRSF-TDDFT/BHHLYP/6-31g*

To perform a Minimum Energy Conical Intersection (MECI) search between the S1 and S0 states of ethylene using MRSF-TDDFT with the BHHLYP functional and a 6-31g* basis set, use the following input:

[input]
system=
 C          -1.6699351346837055       0.1537249235528157      -1.5459803491111643
 C          -1.8079415266835852      -0.0386075716896284      -0.1602069788110266
 H          -2.6609567768367581       0.2572290722092156      -2.0290359598415040
 H          -1.2898503996116444      -0.7568524635289917      -2.0470428696820342
 H          -1.3096398768036397       0.6557118321425524       0.5396052278505126
 H          -2.3820842951209360      -0.7983813277099963       0.4308517619153288
runtype=meci
functional=bhhlyp
charge=0
method=tdhf
basis=6-31g*

[scf]
type=rohf
maxit=50
multiplicity=3

[tdhf]
type=mrsf
nstate=5

[optimize]
optimizer=bfgs
maxit=30
istate=1
jstate=2
energy_shift=1e-5
energy_gap=1e-4
rmsd_grad=5e-4
max_grad=1e-3

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