Hi, I’m using avogadro 1.2.0 and Orca for calculating HOMO, LUMO, etc. I want to make a molucule which is made of Li+ cation and Benzene- anion and calculate HOMO&LUMO of this molecule. Is there any way I can do this?
- Don’t use Avogadro 1.2, it’s very old. You should get a recent release, ideally a nightly build – see Install — Avogadro 1.99.0 documentation
- Avogadro isn’t currently able to start calculations with ORCA for you, you will have to do that yourself. What it can do is prepare an ORCA input file for you – see for example this recent thread – for which you’ll need to make sure Python is set up and working properly on your system.
- In general to set the overall charge on your Avogadro molecules you will need a recent nightly build, and then it can be set under Analysis > Properties > Molecular.
Personally I always found it easier to use Avogadro to create an input geometry and then write the ORCA input file manually in a text editor, as the ORCA syntax is pretty simple, the manual is very helpful, and you then have full control.
So I typically just sketch a molecule by hand, do a quick pre-optimization in Avogadro with the built-in force fields or with xtb, then export it in XYZ format, and simply refer to the XYZ file in the coordinates block of the ORCA input file.
Again, if doing pre-optimization in Avogadro then you’ll want to make sure the overall charge on your ions is set appropriately to ensure that the results make sense.
혹시 한국인이신가요? 윗 분 링크에서 최신 버전 아보가드로를 다운 받고 orca input 파일을 저장할 때
! Opt revPBE def2-TZVP 이 부분을
! B97-3c Printbasis PrintMOs
로 바꿉니다. 그리고
cmd 창에서 해당 파일이 있는 폴더로 이동해서
orca 파일이름.inp > 파일이름.out &
를 입력하면 파일이름.out 파일을 열었을 때 분자 오비탈이 나옵니다.
Download the latest version of Avogadro from the link above and when saving the orca input file, change this part
! Opt revPBE def2-TZVP
to
! B97-3c Printbasis PrintMOs .
Then,
In the cmd window, go to the folder where the file is and type
orca filename.inp > filename.out &
When you open the filename.out file, the molecular orbitals will appear.