Why does my chosen basis set for W crash (DFT)?

  • #1
9
0

Main Question or Discussion Point

Hello,
I am trying to optimize a molecule with the chemical formula C60H52O18P4S4W2.

I have tried using different Basis Sets on my input file but I keep getting the following error:

" Standard basis: Aug-CC-pV5Z (5D, 7F)
Atomic number out of range in CCPV5Z.
Error termination via Lnk1e in /sw/apps/gaussian/g09.a02/tintin/l301.exe at Sat Apr 30 02:56:57 2016."

This is what my last input file looked like, I am sending from the command line on INUX using Gaussian 09.

"#p iop(6/7=3) gfprint gfinput
# ub3lyp aug-cc-pV5Z
# opt"
I thought the basis set I chose works for orbitals filled up to 6d, 7f shells, which would include tungsten atoms.
Is the method ub3lyp not compatible with the basis set? Thanks a lot.
 

Answers and Replies

  • #2
18,079
7,499
Thanks for the post! This is an automated courtesy bump. Sorry you aren't generating responses at the moment. Do you have any further information, come to any new conclusions or is it possible to reword the post?
 

Related Threads on Why does my chosen basis set for W crash (DFT)?

Replies
2
Views
730
  • Last Post
Replies
9
Views
13K
  • Last Post
Replies
20
Views
23K
  • Last Post
Replies
0
Views
2K
Replies
1
Views
811
  • Last Post
Replies
2
Views
840
Replies
1
Views
1K
  • Last Post
Replies
10
Views
17K
  • Last Post
Replies
8
Views
12K
Replies
1
Views
2K
Top