Hello,
when running ARC with basis set "def2-tzvp" received an error:
Warning: Troubleshooting h job opt_a15284 which failed with status: "errored," with keywords: ['Syntax'] in gaussian. Troubleshooting opt job in gaussian for h using int=(Acc2E=14)
and Gaussian started using cbs-qb3 for the optimization job
This is the input.yml file I used
`#AutoTST
project: ax_1010
level_of_theory: B3LYP/6-31G(d,p)//apfd/def2-tzvp
species:
label: a
smiles: C[CH]O
label: a1
smiles: '[CH2]CO'
label: b
smiles: C[O]
label: b1
smiles: '[CH2]O'
label: c
smiles: '[CH2]CCO'
label: c1
smiles: C[CH]CO
label: d
smiles: '[CH2]CCC'
label: d1
smiles: CC[CH]C
label: e
smiles: CCCC([O])=O
label: e1
smiles: '[CH2]CCC(=O)O'
label: f
smiles: CC(=O)O[O]
label: f1
smiles: '[CH2]C(=O)OO'
label: g
smiles: C[CH]C1C=CC=C1
label: g1
smiles: '[CH2]CC1C=CC=C1'
label: h
smiles: '[CH]1C=CC=CCC1'
label: h1
smiles: '[CH]1CC=CC=CC1'
label: i
smiles: C=CC1[CH]CC=C1
label: i1
smiles: C=C[C]1C=CCC1
label: j
smiles: C=C1[CH]C(C)C=C1
label: j1
smiles: '[CH2]C1C=CC(=C)C1'
reactions:
label: a <=> a1
label: b <=> b1
label: c <=> c1
label: d <=> d1
label: e <=> e1
label: f <=> f1
label: g <=> g1
label: h <=> h1
label: i <=> i1
label: j <=> j1
`
I hoped to receive valid reaction rates with optimized TS geometries
Dear @naddeu,
Thanks for reporting this issue, it is now solved with this PR,
When you are able, pull and rerun and let me know if it's still not working.
Hello, when running ARC with basis set "def2-tzvp" received an error:
Warning: Troubleshooting h job opt_a15284 which failed with status: "errored," with keywords: ['Syntax'] in gaussian. Troubleshooting opt job in gaussian for h using int=(Acc2E=14)
and Gaussian started using cbs-qb3 for the optimization jobThis is the input.yml file I used `#AutoTST project: ax_1010
level_of_theory: B3LYP/6-31G(d,p)//apfd/def2-tzvp
species:
label: a smiles: C[CH]O
label: a1 smiles: '[CH2]CO'
label: b smiles: C[O]
label: b1 smiles: '[CH2]O'
label: c smiles: '[CH2]CCO'
label: c1 smiles: C[CH]CO
label: d smiles: '[CH2]CCC'
label: d1 smiles: CC[CH]C
label: e smiles: CCCC([O])=O
label: e1 smiles: '[CH2]CCC(=O)O'
label: f smiles: CC(=O)O[O]
label: f1 smiles: '[CH2]C(=O)OO'
label: g smiles: C[CH]C1C=CC=C1
label: g1 smiles: '[CH2]CC1C=CC=C1'
label: h smiles: '[CH]1C=CC=CCC1'
label: h1 smiles: '[CH]1CC=CC=CC1'
label: i smiles: C=CC1[CH]CC=C1
label: i1 smiles: C=C[C]1C=CCC1
label: j smiles: C=C1[CH]C(C)C=C1
label: j1 smiles: '[CH2]C1C=CC(=C)C1'
reactions:
label: a <=> a1
label: b <=> b1
label: c <=> c1
label: d <=> d1
label: e <=> e1
label: f <=> f1
label: g <=> g1
label: h <=> h1
label: i <=> i1
label: j <=> j1
` I hoped to receive valid reaction rates with optimized TS geometries