I performed a geometry optimization using M06-2X/6-31G(d). I want to use this optimized geometry for energy calculation using HF/6-311+G9d,p). How do I tell Gaussian to use my output from first job as input for next ?
Hi Pratik,
You have 3 different options to do so:
1. The best way to do that is to use the "Geom=AllCheck" keyword, which takes the molecule specification (including variables), the charge and multiplicity, and the title section from the checkpoint file. See this link:
http://www.gaussian.com/g_tech/g_ur/k_geom.htm
2. You can open your output file in GaussView and save it as a .gjf input file with your desired simulation settings for the HF single point energy calculation.
3. If you don't have GaussView and want to create your input file by hand, you can copy and paste the final optimized geometry information at the end of your output file and use that in your .gjf input file. During the geometry optimization, the geometry is printed out in a table at the end of each step.
You can search your text output for the keyword "Optimized Parameters" or "Optimization completed", which brings you to a section like this:
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
If you scroll down a little, you should be able to see the last geometry table in this form:
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.074198 1.449045 -0.024039
2 6 0 1.321322 1.198444 -0.258468
3 6 0 0.344286 -0.661709 0.322954
4 1 0 -0.619583 2.381822 -0.101738
5 1 0 2.099953 1.890117 -0.556503
This is your optimized geometry!
Hope that helps!
-Saeed
Hi Pratik,
You have 3 different options to do so:
1. The best way to do that is to use the "Geom=AllCheck" keyword, which takes the molecule specification (including variables), the charge and multiplicity, and the title section from the checkpoint file. See this link:
http://www.gaussian.com/g_tech/g_ur/k_geom.htm
2. You can open your output file in GaussView and save it as a .gjf input file with your desired simulation settings for the HF single point energy calculation.
3. If you don't have GaussView and want to create your input file by hand, you can copy and paste the final optimized geometry information at the end of your output file and use that in your .gjf input file. During the geometry optimization, the geometry is printed out in a table at the end of each step.
You can search your text output for the keyword "Optimized Parameters" or "Optimization completed", which brings you to a section like this:
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
If you scroll down a little, you should be able to see the last geometry table in this form:
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.074198 1.449045 -0.024039
2 6 0 1.321322 1.198444 -0.258468
3 6 0 0.344286 -0.661709 0.322954
4 1 0 -0.619583 2.381822 -0.101738
5 1 0 2.099953 1.890117 -0.556503
This is your optimized geometry!
Hope that helps!
-Saeed
This was helpful. I could not save the output (.log) file as input for next file. However, I managed to do it with .chk file. Thanks for the help.
If you don't have Gaussview and you don't want to do some cut&paste by hand, you can use Molden.
Molden can read Gaussian's output and extract the last geometry in cartesian as well as z-matrix form.
Open Babel is one of the best free software allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
Pls check the website
http://openbabel.org/wiki/Category:Installation
Thank you
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