Please give me an idea as to how should the Caussian input file look like if I want to use the (14s9p5d)/[9s5p3d] primitive set of Wachters-Hay with one polarization f-function for the heavy atoms in the system and the 6-311+G** basis set for the C, H, N and calculate the energy using unrestricted density functional theory (UDFT) implemented in the program package Gaussian 09.
Hi,
first you need to get the orbital exponents and contraction coefficients for Wachters-Hay basis. You can find it from "basis set exchange" web site.
Secondly, prepare your Z-matrix and save it as gjf input file.
Open your input file and assign the correct charge and multiplicity values. I assume that you specified the suitable functional for your system. In the route section (in which fucntional and opt keywords were written) you should add "basis=gen" keyword.
Just leave a blank line at the end of the input, then paste that:
Wachters-Hay parameters
**** (four stars are needed)
6-311+G**
C,N,H
****
blank line
if you do not specify U letter before the functional (such as UB3LYP) gaussian will correct it while running your input.
hope this helps
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