Z-matrix unprocessable

Hi there, I am trying to take the optimized geometry of TA13 dataset to do some calculations on it. I am directly copy-pasting the matrices from the supporting info.
I am getting the following error,

  File "/home/prasanta/miniconda3/bin/psi4", line 333, in <module>
    exec(content)
  File "<string>", line 20, in <module>
  File "/home/prasanta/miniconda3/lib//python3.8/site-packages/psi4/driver/molutil.py", line 258, in geometry
    molrec = qcel.molparse.from_string(
  File "/home/prasanta/miniconda3/lib//python3.8/site-packages/qcelemental/molparse/from_string.py", line 250, in from_string
    raise MoleculeFormatError(

qcelemental.exceptions.MoleculeFormatError: Unprocessable Molecule remanents under [psi4, xyz, xyz+, psi4+]:
O
H 1 R1
H 1 R1 2 A1
R1 0.9580963709
A1 104.4805374920

Printing out the relevant lines from the Psithon --> Python processed input file:
    H 0 0 0
    H 0.74 0 0
    ""","blank_molecule_psi4_yo")
    core.set_memory_bytes(12000000000)
    
--> s = geometry("""
    O
    H 1 R1
    H 1 R1 2 A1
    R1 0.9580963709
    A1 104.4805374920


!-------------------------------------------------------------------!
!                                                                   !
!  Unprocessable Molecule remanents under [psi4, xyz, xyz+, psi4+]: !
! O                                                                 !
! H 1 R1                                                            !
! H 1 R1 2 A1                                                       !
! R1 0.9580963709                                                   !
! A1 104.4805374920                                                 !
!                                                                   !
!-------------------------------------------------------------------!

I also tried to get the XYZ coordinate as,

memory 12 GB
molecule hoh {
O
H 1 R1
H 1 R1 2 A1
R1 0.9580963709
A1 104.4805374920
}
set basis def2-QZVPPD
hoh.print_out()

But only getting same error. Any solution is gratefully welcome.
I am using Psi4 1.4 release

                     Git: Rev {master} 9485035

Per the docs, you need an = when assigning numerical values to geometry parameters.

Let me know if that doesn’t solve the problem.

1 Like

It works. Also I appended

hoh.save_xyz_file('water.xyz',1)

to save the resultant xyz file.
Thanks @jmisiewicz

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