I optimized the complexes with pbc calculation by gaussian program and now I want to extract the HOMO and LUMO energies. but the GaussView can not give
these values. Can you help me? Thanks
# opt=(tight,gdiis,z-matrix,maxcyc=350) m062x/6-31g**/auto scf=direct
You can use chemcraft to extract the HOMO and LUMO energies.
https://www.chemcraftprog.com
Mrs/Miss Hasanzade,
You should add pop=full to the route section. The energies can be obtained even using pop=regular.
hi dear
i can help you
You enter the Gaussian output
But to draw homo, Lomo
please cal me with email
gauss view shuold give you that information, but if you can not visualize it, go to the output file and check the population analysis. You will find the occ and virtual orbitals and their energy displayed one by one.
If you need a surface, you need to use the chk file generated with a single point calculation
to view the homo-lumo surfaces (graphic design) you need open the .chk file (or .fchk file), But if you just need to know the orbital energy values the output file provides them, or opening the file directly or opening by gaussview program in the toolbar selecting "MO EDITOR" tool
Gaussian does not give HOMO_LOMO energy differences directly but it gives HOMO_LOMO energy via MO editor tool as suggested by Renyer Costa. You should install ChemCraft software (Free) that open all out put file of gaussia Jobfor and directly obtained value of energy difference
you can see YouTupe video :https://www.youtube.com/watch?v=oSGoVCJ_mg0
With gaussian you can calculate all molecular orbital's like HOMO and LUMO; you just using in your input file this command : pop=full
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