PARISER-PARR-POPLE HOMO-LUMO EXCHANGE INTEGRAL CALCULATOR
To use the exchange integral calculator, just follow the steps below:
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Prepare the molecular geometry file in the xyz format. A template (geom.xyz) is provided.
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Compile exchange.f90, possibly using the Intel Fortran compiler (MKL routines are required):
ifort exchange.f90 -o exchange.e -mkl
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Run the executable:
./exchange.e
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The main output file is output.out. In this file you will find all the outputs coming from the Hartree-Fock iterations. At the end of the file, you will have the HOMO-LUMO gap as well as the HOMO-LUMO exchange integral calculated within the Pariser-Parr-Pople model at the Hartree-Fock level.
Cite this work as: Bedogni, M.; Giavazzi D.; Di Maiolo, F.; Painelli, A. Shining Light on Inverted Singlet−Triplet Emitters, J. Chem. Theory Comput. (2023) https://doi.org/10.1021/acs.jctc.3c01112.