Freezing Cartesian Errors

Geometry Optimization
1

Hello!
I am trying to freeze two alpha carbon of amino acids using classic mode. I have separated them in molecule entry. Section snippet-
freeze_list = “”"
1 xyz
39 xyz
“”"

set optking frozen_cartesian $freeze_list

set {
basis 6-31+G(d,p)
opt_type min
scf_type df
reference rhf
geom_maxiter 100
dynamic_level 1
}

optimize(“B3LYP”)
frequency(“B3LYP”)

psi4 prints- optking.exceptions.OptError: unable to parse user provided options.
1 validation error for OptParams
FROZEN_CARTESIAN
String should match pattern ‘(?i)^\s*(?:\W?\d\s(?:xyz|xy|yz|x|y|z)\W*\s*)*$’ [type=string_pattern_mismatch, input_value=‘\n 1 XYZ\n 39 XYZ\n’, input_type=str]
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FROZEN_CARTESIAN:
1 XYZ
39 XYZ

Please help as soon as possible.
Thank you!

2

Hello,

First of all which Psi4 version are you using, and how did you install Psi4? There have been some changes to the optking module, and I need to make sure I’m giving you instructions for the right version. You should find your Psi4 version number at the top of the output file.

3

Sure! I used the conda for installing and the version was 1.10.