br2_acetone scan_0
import numpy as np
memory 50 GB
R1_vals=[2.8]
A2_vals=[90]
table=Table(rows=[‘R’,‘A’], cols=[‘E(Charge Transfer)’])
set globals {
basis aug-cc-pvtz
}
set sapt {
freeze_core true
}
for R in R1_vals:
for A in A2_vals:
molecule br2_acetone {
0 1
C 0.48790294 -0.67243562 -1.21867844
O 0.48211489 -0.11822921 -0.13221082
C -0.23639603 -0.09659765 -2.41032447
C 1.22008426 -1.97183994 -1.44600537
H -0.97500157 -0.81118753 -2.77554137
H -0.72449748 0.83348850 -2.13585901
H 0.46932970 0.07892750 -3.22318935
H 0.52047364 -2.73663642 -1.78540417
H 1.96357051 -1.84493209 -2.23386943
H 1.70346410 -2.29255193 -0.52833314
–
0 1
Br 2 R 1 130.0 3 180.0
Br 11 2.27842 2 A 1 90.0
}
br2_acetone.R=R
br2_acetone.A=A
energy(‘sapt2+3-ct’,molecule=br2_acetone)
CT = get_variable(‘SAPT CT ENERGY’)
table[R][A] = [CT]
print(table)
hello ! I am getting a Validation error on this input file
My error is :
ValidationError: Molecule::create_molecule_from_string: Error on geometry input line BR 2 R 1 130.0000000000 3 -180.0000000000. Atom 2 has not been defined yet.
what can I do to solve this error ? what’s wrong in my input file ?
Can someone please help me ?
-Thank you