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