CCL:G: Electron Transfer Integral Calculation

Dear Kalyan,
 it depends on the method you want to use for H_ab calculations. If you want
 to stick to GMH approach then any wave-function method that gives access to
 exciation energy, excited state dipole moment and transition dipole moment
 can be used, many of them are implemented in Gaussian. Free ORCA software
 has number of useful methods, inlcuding efficient multireference
 approaches. Try to avoid TD-DFT, except some tricks you can play for
 symmetric dimers it will not provide good H_ab estimates.
 Constrined DFT and very efficient POD methods is nicely implemented in free
 CP2K. Simple fragment charge difference method is available online using
 eCoupling server (http://ecouplingserver.bsc.es/) - it can use otput of
 multiple programs including Gaussian. Examples are provided.
 In NWChem you can use corresponding orbital transformation (only UHF
 orbitals are supported), just look for 'Electron transfer' in the manual.
 Some FO approach should also be there if I remember correctly. They have
 CDFT module as well but no coupling calculations (although you can feed
 such charge-localized orbitals to ET module providing you set density
 functional to 100% HFX).
 (a bit of self-advertising comes here, sorry)
 In case you are interested you can have a look at our benchmarks of various
 approaches to calculate H_ab:
 1) J. Chem. Phys. 140, 104105 (2014)
 2) PCCP 17, 14342 (2015)
 Best wishes,
 Adam
 2018-09-16 22:16 GMT+02:00 Kalyan Jyoti Kalita kkalyanjyoti||gmail.com <
 owner-chemistry{:}ccl.net>:
 >
 > Sent to CCL by: "Kalyan Jyoti  Kalita" [kkalyanjyoti/a\gmail.com]
 > Dear all,
 >
 > I am interested in calculation electron charge transfer integral from a
 > series of dimers of a molecule. But our research group don't have ADF
 > software. Does anyone know how to calculate charge transfer integral using
 > Gaussian16 software or any other freeware which can be used to calculate
 > transfer integral?
 >
 > Thank you in advance.
 >
 > Kalyan Jyoti Kalita
 > Indian Institute of Science Education and Research (IISER) Kolkata>
 >
 >