CCL:G: Example Gaussian 09 Input File for UV/Vis spectrum calculation
- From: quartarolo_+_unical.it
- Subject: CCL:G: Example Gaussian 09 Input File for UV/Vis spectrum
calculation
- Date: Fri, 27 Apr 2012 12:10:43 +0200
Sent to CCL by: quartarolo[#]unical.it
Hi Chris,
this is an input Gaussian file for simulating the UV/vis spectrum in
water of CrF6 molecule:
%chk=CrF6
%mem=500MB
%nproc=4
# rpbe1pbe/Gen TD=(Nstates=20) scrf=(pcm,solvent=water)
Title Card Required
0 1
Cr 0.000000 0.000000 0.000000
F 0.000000 0.000000 1.724653
F 0.000000 1.724653 0.000000
F 1.724653 0.000000 0.000000
F 0.000000 0.000000 -1.724653
F -1.724653 0.000000 0.000000
F 0.000000 -1.724653 0.000000
F 0
6-311+G(d)
****
Cr 0
LANL2DZ
****
Cr 0
LANL2DZ
--And this a reference where you can find the theoretical(gas-phase)
and experimental data for this and other molecules:
Theor Chem Acc (2000) 105: 169-172
Best regards
Quartarolo Domenico
Quoting "Christoher Kim ckim===deltacollege.edu"
<owner-chemistry|*|ccl.net>:
Sent to CCL by: "Christoher Kim" [ckim- -deltacollege.edu]
Hi All,
I have been doing some reading and web searching for an example Gaussian 09
input file that would allow me to calculate the UV/Vis spectrum for aqueous
solutions of transition metal complexes. I would love a system that
would give
me similar results for both experimental and calculated.
Any help or suggestions would be greatly appreciated.
I am quite new to all of this, so please me kind.
Thanks,
-Chris>
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