Convergence error when using Arkane with Pis4

1

Hi I started using Psi4 to generate an input file for Arkane(Automated Reaction Kinetics and Network Exploration)
I used Avogadro to extract an optimized geometry of dodecane (C12H26) and ran Psi4 to generate a log file. After that I ran Arkane with the log file but I got a message from Arkane below

arkane.exceptions.LogError: Psi4 run in output file path/filename.log did not successfully converged

So I checked log file and it says

A ----------------------------------------------------------------------------
Required Criteria
[ x] max_DE
[ x] max_disp
[ x] rms_disp
[ x] max_force
[x ] rms_force

I changed g_convergence of maximum energy, force, displacement to 1e-1 but it didn’t work. Did I do something wrong?

This is my code

memory 16 GB
set_num_threads(9)
molecule dodecane {
0 1
C -0.0187 1.5258 0.0104
C 0.0021 -0.0041 0.002
C -1.4333 -0.5336 0.0129
C 1.4167 2.0553 -0.0004
C -1.4126 -2.0635 0.0045
C 1.396 3.5852 0.008
C -2.8479 -2.5931 0.0153
C 2.8313 4.1148 -0.0029
C -2.8272 -4.1229 0.0069
C 2.8106 5.6446 0.0055
C -4.2626 -4.6525 0.0178
C 4.246 6.1742 -0.0053
H -0.5459 1.8868 -0.8726
H -0.5289 1.8773 0.9072
H 0.5123 -0.3556 -0.8948
H 0.5293 -0.3651 0.8851
H -1.9435 -0.1821 0.9097
H -1.9605 -0.1726 -0.8702
H 1.9439 1.6943 0.8826
H 1.9269 1.7038 -0.8972
H -0.9024 -2.415 -0.8923
H -0.8854 -2.4246 0.8875
H 0.8688 3.9463 -0.8751
H 0.8858 3.9367 0.9048
H -3.3581 -2.2415 0.9121
H -3.3751 -2.232 -0.8677
H 3.3585 3.7537 0.8802
H 3.3415 3.7632 -0.8997
H -2.317 -4.4744 -0.8899
H -2.3 -4.484 0.89
H 2.2834 6.0057 -0.8775
H 2.3004 5.9961 0.9023
H -4.7728 -4.301 0.9146
H -4.7898 -4.2914 -0.8653
H -4.2478 -5.7424 0.0118
H 4.7732 5.8131 0.8777
H 4.7562 5.8227 -0.9021
H 4.2312 7.2641 0.0007

}

set {
maxiter 200
basis 6-31G*
scf_type pk
reference rhf
max_energy_g_convergence 1e-1
max_force_g_convergence 1e-1
max_disp_g_convergence 1e-1
rms_force_g_convergence 1e-1
rms_disp_g_convergence 1e-1
}

optimize(‘b3lyp’)

Sorry for my poor English

2

The input file you provided runs just fine for me.

What happens if you try to run the input file as a standalone program without Arkane? Also, what is your Psi4 version?

3
  1. When I run Psi4 alone with the input file, I get a message from Psi4 below
    Optimizer: Optimization complete!
    It seems that there is nothing wrong and .out file has no problem
  2. My Psi4 version is 1.9.1
4

Thanks for the additional information. This is not a bug in Psi4 - arkane is probably parsing the wrong file.

When you run a geometry optimization independently of arkane, it generates a .out file and a .log file. When arkane raises that message, it’s trying to parse the .out file. The fragment you posted is from the .log file. If an arkane run gives you access to the .log file but not the .out file, it’s probably trying to read the .log file as if it’s the .out file. Unsurprisingly, that doesn’t work.

I suggest you take this issue up with the arkane developers.

5

Thank you for your help. I’ll give it a try