Greetings from the other side,
Now I am required to run an AIM analysis. Does anyone know how to generate an .wfn file using server?
I did tried the same way as generating via PC, but it's not performing.
Below, are the input file settings for your reference,
"
%Nprocshared=16
%mem=4GB
%chk=/home/AIM/Aim_in.chk
# sp b3lyp/6-31+g(d,p) scrf=pcm density=current out=wfn
Agg_gg_basic
0 1
H 14.29404400 2.12096900 -1.55465400
H 13.87052800 3.48036400 -0.50323000
H 15.13622800 2.34363400 -0.01344600
/home/AIM/Aim_in.wfn
"
Thank you so much in advance.
TM 5.10 for rimp2 using the ricc2 module (control: $ricc2 mp2 $wfn). Tested the WFN routines with a copy of the Bader AIM programs which used (up to d functions) the canonical order, which is also the order Turbomole uses internally for the cartesian basis functions. So, the routine which generates the WFN file in Turbomole uses the canonical order of the cartesian for all quantum numbers.
Hope this discussion might help you..
https://www.researchgate.net/post/How_to_generate_wfn_or_wfx_file_from_gaussian
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running