Problems with CBS and version 1.6

1

Hi,

after update to version 1.6 the following CBS does not work:

e_cbs = energy(‘cbs’,
scf_basis=‘aug-cc-pV[TQ5]Z’,
corl_wfn=‘mp2’,
corl_basis=‘aug-cc-pV[TQ]Z’,
delta_wfn=‘ccsd(t)’,
delta_basis=‘aug-cc-pV[DT]Z’)

TypeError: ‘<’ not supported between instances of ‘dict’ and ‘dict’

I got the same error with

energy(‘sherrill_gold_standard’)

What is my mistake?
Thanks in advance

2

Hmm, it works ok for me on a test molecule. Would you mind posting your whole input? There were considerable changes to CBS in v1.6, so you may well have hit a bug.

Here’s what’s working for me:

molecule {
O
H 1 1.0
H 1 1.0 2 90.0
}

e_cbs = energy('cbs',
scf_basis='aug-cc-pV[TQ5]Z',
corl_wfn='mp2',
corl_basis='aug-cc-pV[TQ]Z',
delta_wfn='ccsd(t)',
delta_basis='aug-cc-pV[DT]Z')


compare_values(-76.41495065, e_cbs, 4, "ene")
3

That is realy cool. I owe you a beer.

molecule {
0 4
N 0.00 0.00 0.00
}

e_cbs = energy(‘cbs’,
scf_basis=‘aug-cc-pV[TQ5]Z’,
corl_wfn=‘mp2’,
corl_basis=‘aug-cc-pV[TQ]Z’,
delta_wfn=‘ccsd(t)’,
delta_basis=‘aug-cc-pV[DT]Z’)

compare_values(-54.57221074, e_cbs, 4, “ene”)

works fine but:

molecule N {
0 4
N 0.00 0.00 0.00
}

set {
scf_type direct
reference rohf
r_convergence 6
d_convergence 7
e_convergence 8
freeze_core true
}

e_cbs = energy(‘cbs’,
scf_basis=‘aug-cc-pV[TQ5]Z’,
corl_wfn=‘mp2’,
corl_basis=‘aug-cc-pV[TQ]Z’,
delta_wfn=‘ccsd(t)’,
delta_basis=‘aug-cc-pV[DT]Z’)

returns

! ‘<’ not supported between instances of ‘dict’ and ‘dict’ !

4

Yes, that’s a real bug. Thanks for the report! You can get this working locally by editing one line in your install (no need for recompile). tag reminder and cbs bug fix by loriab · Pull Request #2590 · psi4/psi4 · GitHub

5

Thanks, the bug fix works.

1 Like
6

“Only a good bug is a dead bug”