Input for SAPT0

SAPT
1

Dear all, I am a new member of psi4. I want to calculate SAPT for methyl amine pyrazine system for hydrogen bond. I used the input

SAPT computation for pyrazinemethyl amine (i.e., pyrazinemethyl amine).

test

dimer = psi4.geometry(“”"

0 1
N -0.500264000 -0.463306000 0.704771000
N 0.722836000 0.571897000 3.010784000
C -0.385290000 -1.178101000 1.825677000
C -0.000940000 0.775280000 0.741348000
C 0.606909000 1.284810000 1.888933000
C 0.221047000 -0.663570000 2.970375000
H -0.787134000 -2.187994000 1.812223000
H -0.096719000 1.360597000 -0.171101000
H 1.009532000 2.293997000 1.902708000
H 0.304265000 -1.260508000 3.874617000

0 1
N -0.872739000 0.366051000 -2.302687000
H -1.572821000 0.410798000 -3.036553000
H -1.233980000 -0.238213000 -1.567701000
C 0.383159000 -0.173410000 -2.816852000
H 1.117308000 -0.204707000 -2.003447000
H 0.774605000 0.493810000 -3.590949000
H 0.310225000 -1.187430000 -3.242146000
units angstrom
“”")
psi4.set_options({‘scf_type’: ‘df’, ‘freeze_core’: True})
psi4.energy(‘sapt0/jun-cc-pvdz’, molecule=dimer)

but this failed in first line

0 1
File “”, line 1
0 1
^
( I omit the for the failed output next other lines for clarity).
Help me to correct the input.
Thanking you in advance.
I use psi4conda-1.8-py38-windowsx86_64.
Partha

2

Like I said on your last topic:

See our advice on asking questions for what we expect from questions. In particular, we need a Psi4 version number and the input file enclosed in backticks.

I suspect that you have the dimer = psi4.geometry line commented out in your input file, but I can’t know that for sure due to the formatting issues.