A question about Psi4 Input file

SAPT
#1

Hi,guys, i am a new hand of using Psi4. I watched the video tutorial on Youtube recently.
When I generate PSI input file from Avogadro accroding to the video(https://youtu.be/ou0dltm4zl4) and run program. It reminds error. Doesn’t auto_fragments(’’) function work?
Input file:

image
image607×698 15.4 KB

Output file:
image
image909×484 15.7 KB

Thank you for your help！

#2

The auto_fragments() function takes no argument, remove the ' and it should work.
Does Avogadro generate the wrong function?

#3

oh,thanks for your answer, i revise the input file according to your suggestion, image
but it also doesn’t work. it remind me that i does not define 2 fragments.

image
image1617×486 26.8 KB

of course, i can use the a line reading --to define 2 fragments
But if i doesn’t do this, can i use auto_fragments function to define? the video tutorial (https://youtu.be/ou0dltm4zl4) also use the input file from Avogadro and it works.

#4

Ah sorry, I didnt pay attention. You need to specify what molecule object the SAPT calculation should use. You can do it like this:

energy('sapt0', molecule=auto_fragments())
#5

wow, it really works. Very appreciate your aid :smile: