We approximate in the quantum theory the probability density of the electron domain. Is it possible to find out the density of states in a molecule the through the Gaussian program.
Hello,
yes, it is possible, you can calculate partial density of states, for example, using the following commands (as exemplified by this extract from one of my inputs):
%mem=200MW
%chk=ru_complex_I_1A.chk
%NProc=4
# B3LYP/3-21G scfcyc=1000 pop=(orbitals=5)
Zn-porphyrin Test
0 1
C(fragment=3) 2.163239 3.452890 1.299262
C(fragment=3) 1.622212 2.661672 0.207001
C(fragment=3) 2.625684 2.659154 -0.846065
C(fragment=3) 3.744141 3.437294 -0.403976
C(fragment=3) 3.462630 3.924346 0.916911
Fe(fragment=1) 3.354091 1.863744 0.873107
....
Using the 'fragment' keyword you split your molecule into fragments (they could be assigned for separate atoms or groups of atoms), and DOS would be calculated for each fragment separately, and in the end of output file PDOS would be given for each of 5 HOMOs and LUMOs.
Hope this helps.
Best regards,
Aleksey.
Hello Xavier,
A easy option to asign the fragments is going to Edit>Atom group like in image. Here you can see that you can change multiplicity, charge.... Then, see the link for density keywords.
I hope it helps you.
http://www.gaussian.com/g_tech/g_ur/k_density.htm
HI Xavier,
Open Log file in GaussSum software to generate density of states for your molecule. It is easy.
Just a few words 'afterwards': for the Gaussian09 input you can split your molecule in fragments as you want it to be splitted, you can either assign all atoms of one type (sau, all H's) to one fragment, or you can assign atoms of some special part of interest of the molecule to one fragment, and for this you would need to visualize your molecule.
Best regards,
Aleksey.
Just a few words 'afterwards': for the Gaussian09 input you can split your molecule in fragments as you want it to be splitted, you can either assign all atoms of one type (sau, all H's) to one fragment, or you can assign atoms of some special part of interest of the molecule to one fragment, and for this you would need to visualize your molecule.
First of all, You need to make Gaussian output orbital overlap information and information on the molecular orbital coefficients. This required a single point energy calculation with the keywords POP=FULL IOP(9/33=1,9/36=-1)
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