I am doing optimization. my route section is as following:
%nprocshared=4
%chk=Cu16.chk
# opt=maxcycle=3000 freq m06/LANL2DZ scf=(qc,maxcycle=3000)
But my job dies by issuing this message:
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7542, after 0.7500
Internal input file was deleted!
Error termination via Lnk1e at Wed Dec 20 00:32:52 2017.
2017年 12月 20日 星期三 00:32:54 CST
Please check your SCR directory. Probably you have deleted some files during running of this job.
Dear, Debasish Mandal, I didn't delete any file but I don't know why still I am facing this problem.
Dear, Debasish Mandal, I am calculating again, if I found same problem again then I will send you. I have another question, which basis set I should use for CuCO2 with M06 functional? I tried many basis sets but calculations getting fail. Kindly suggest me a proper basis set, I will be thankful to you.
For Cu you can use LANL2DZ with ECP or all electron Def2TZVP and for other atoms 6-31G**.
Thanks Dear, Debasish Mandal, I used LANL2DZ for Cu and 6-31G(d) (many others) for COO but it failed. can you check input file for me I will be thankful to you. Sir kindly modify it and send me back I will use it for others according this pattern. You can add extra necessary keywords. Thanks a lot Sir.
Here is the attached file. you can use tight after this optimization.
Dear, Debasish Mandal,
I followed your procedure but it again got fail, kindly check attached output.
Dear, Debasish Mandal, Sir can we use single basis set for all atoms, instead of using different basis sets? can you suggest me a single basis set for all atoms like, Cu, CO2,.
You should search in literature about basis set for your system. My feeling is that Def2tzvp (all electron) or Lanl2DZ with ECP for Cu might be good for your system.
Dear, Debasish Mandal, Thanks a lot for your time, I also searched same basis set in literature as well as B3PW91/SDD. Now, I am trying both.
Thanks Sir
- Badges
- Science topic
- Similar topics
- Phytochemistry
- Extracts