Here is my format for the input:
%chk=file.chk
%mem=5GB
%nprocshared=32
# scf(conver=6) freq(noraman) b3lyp/genecp iop(5/13=1)
Title Card Required
-1 2
xyz coordinates...
S P F C H O 0
TZVP
****
Eu 0
SDD
****
Eu 0
SDD
****
After submit, always there is a reminder showing as followings:
Warning! P atom 10 has 15 valence electrons but only 0 basis functions.
Warning! P atom 11 has 15 valence electrons but only 0 basis functions.
I have checked the basis sets and searched online, the format is same with others' files. Anyone could help me find the problem? Thank you very much! I do not want to optimize the strucutre, so the "opt" is not used.
Dear Ya-Ke Li ,
If you are going to include the SDD ECP for just Eu, I don't think you need the last **** at the end of the output. Also, have you considered all the necessary empty lines in the output? With all of them, it should look like this:
%options
# keywords
empty line
title
empty line
charge multiplicity
coordinates
empty line
S P F C H O 0
TZVP
****
Eu 0
SDD
****
empty line
Eu 0
SDD
empty line
For some reason, it is failing at reading the basis set for P, as if it was not being defined, and perhaps is due to the absence of one of these empty lines. Please double check that your input contains all of them, and let us know if that is not the case so we can try to find the solution.
Hope you find it helpful
Yesterday I had also this issue. I didn't put any space between them and I started in my case with iodine - this was the only atom. And it worked for me.
I
dgdzvp
**************
C H O
6-311+G**
***************
and here is my output:
General basis read from cards: (5D, 7F)
Centers: 1 22
dgdzvp
**************
Centers: 2 3 5 6 8 10 14 15 16 17 23 24 26 27 29 31 35 36 37 38
Centers: 11 12 13 18 19 20 21 32 33 34 39 40 41 42 4 7 9 25 28 30
6-31G*
***************
Good luck
if you use a pseudo you need to tell gaussian to read the ecp part.
I use GEN and PSEUDO=READ
Kim Greis Enrique Manuel Arpa Mohamed Khedawy Thank you all for the anwsers. Here I get the solution. This is a server system bug. I have an old input file which forget to define basis set for P atom. So there is a wrong output file. The discussed input file is the corrected one with new name. But I find all the output files having similar name with the wrong output will have this warning reminder. After I delelte the wrong output file, resubmit, then it works!
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms