Hessian calculation failed, cannot find orca.g98.out in hess

[erikwangyu]

Hi

I encountered a reproducible issue with QCxMS2 v1.2.0.

My setup is:

• ORCA 6.1.1
• xTB 6.7.1 (conda)
• CREST 3.0.2 (conda)

The error appears every time an ORCA Hessian calculation is reached, including when I run the example 2-pentanone input provided with QCxMS2:

ERROR: Could not find orca.g98.out, Hessian calculation failed

In the failed hess directory:

• orca.hess is present
• orca.out is present
• orca.out contains vibrational frequencies

However, no orca.g98.out file is generated.

Looking at tsmod.f90, QCxMS2 later expects orca.g98.out:

call move('orca.g98.out', 'g98.out')

but I could not determine where this file should be created in the current workflow.

Could you please advise how orca.g98.out is expected to be generated with ORCA 6.1.1, xTB 6.7.1 and CREST 3.0.2?

Best regards,

Erik Wang

[jonathan-schoeps]

Hi,
Thank you for submitting this issue @erikwangyu. I will investigate this.
Can you provide the input.xyz file and the settings you used during your run so I can test it myself?

[erikwangyu]

Hi Jonathan,

Thank you for looking into this @jonathan-schoeps .

My molecule is tetramethylsilane, the in.xyz is below.

17
energy: -15.904452345729 gnorm: 0.000037803057 xtb: 6.7.1 (edcfbbe)
Si 0.00000825440000 0.00000226460000 -0.00001530220000
C 0.96115088910000 1.43620196040000 0.86385606890000
C -1.43621470630000 0.96108712670000 -0.86389001890000
C 1.43618115560000 -0.96115504350000 -0.86387711110000
C -0.96112484730000 -1.43612187830000 0.86393765610000
H -1.99940159500000 0.27378710060000 -1.48806128890000
H -2.11499860300000 1.41184536740000 -0.14582025120000
H -1.01627112000000 1.74745493710000 -1.48390259090000
H -0.27329879820000 -2.00169119410000 1.48533342030000
H -1.74507893930000 -1.01581807800000 1.48672697950000
H -1.41509377980000 -2.11271967420000 0.14586951480000
H 2.11360423830000 -1.41390101780000 -0.14578430630000
H 1.01591455890000 -1.74604192700000 -1.48554056510000
H 2.00089377480000 -0.27359541910000 -1.48638317350000
H 0.27321089830000 2.00226785980000 1.48470637280000
H 1.74463926600000 1.01577820810000 1.48720600790000
H 1.41573957300000 2.11242577170000 0.14575935700000

My setup is:

QCxMS2 1.2.0
ORCA 6.1.1
xTB 6.7.1 (conda)
CREST 3.0.2 (conda)

I run:

qcxms2 in.xyz -T 16

The error occurs every time an ORCA Hessian calculation is reached:

file orca.g98.out does not exist!
ERROR: Could not find orca.g98.out, Hessian calculation failed

image.png
In the failed hess directory, both orca.hess and orca.out are present, but orca.g98.out is not generated.

I also tested the example 2-pentanone input provided with QCxMS2 and observed the same result: every ORCA Hessian calculation reports that orca.g98.out cannot be found.

All helper programs (xtb, crest, molbar, and geodesic_interpolate) are the conda versions from my qcxms2 environment.

Please let me know if you need any additional information.

Best regards,

Erik Wang