I want to calculate charge transfer integral to transfer one charge from one part of the molecule to another part. what are the proper ways to calculate this? And which software package is good to calculate the charge transfer integral ? NWCHEM/QCHEM/GAUSSIAN? Please guide me in the proper direction!
Dear Nishat
see the following site :
https://www.scm.com/applications/organic-electronics/electron-and-hole-mobilities-in-organic-electronics/
Meisam Karimi Rad Thank you! But the site is unable to reach.
Can you provide me with any other information/link?
hello
Use the following article to calculate charge transfer integral :
(An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian) Article An approximate method for calculating transfer integrals bas...
options (ZINDO) :
Singlets
Solve only for singlet excited states. Only effective for closed-shell systems, for which it is the default.
Triplets
Solve only for triplet excited states. Only effective for closed-shell systems.
50-50
Solve for half triplet and half singlet states. Only effective for closed-shell systems.
Root=N
Specifies the “state of interest.” The default is the first excited state (N=1).
NStates=M
Solve for M states (the default is 3). If 50-50 is requested, NStates gives the number of each type of state for which to solve (i.e., the default is 3 singlets and 3 triplets).
Add=N
Read converged states off the checkpoint file and solve for an additional N states.
Window=(m[,n])
The two values specify the starting and ending orbitals to be used. The default is to use all orbitals. A value of zero indicates the first or last orbital, depending on where it is used. If the value for the first orbital is negative (-m), then the highest m orbitals are retained; the value for the last orbital is negative (-n), then the highest n orbitals are frozen. If m is positive and n is omitted, n defaults to 0. If m is negative and n is omitted, then the highest |m| occupied and lowest |m| virtual orbitals are retained.
In the article above, simulation is performed with Gaussian 03 software:
B3LYP/6-31g*
but in this method(ZINDO) : This method keyword requests an excited state energy calculation using the ZIndo/S method.
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