Hello,

I am giving this as my input scan file :

# ch3f_acetone_test_scan

import numpy as np

memory 24 GB

## molecule ch3f_acetone {

0 1

C 1.31207468 -0.08559119 0.00452299

O 0.09374250 -0.05478943 0.00007379

C 2.14293773 -0.53616040 -1.17143221

C 2.07295429 0.34285016 1.23485538

H 2.76801810 -1.38143699 -0.88101324

H 1.49733080 -0.81892636 -1.99718645

H 2.81300810 0.26693851 -1.48069595

H 2.69616097 -0.47889107 1.58969916

H 2.74121113 1.16873926 0.98797662

H 1.38066878 0.64639077 2.01410995

0 1

F 2 R 1 130.0 3 180.0

X 11 1 2 90.0 1 90.0

C 11 1.38844 2 A 1 180.0

H -2.90352712 1.09292575 0.55770485

H -2.79008539 -0.63532884 0.98478144

H -1.86442704 0.00394030 -0.39963969

}

R1_vals=[2]

A2_vals=range(90,130,10)

table=Table(rows=[‘R’,‘A’], cols=[‘E(Electrostatics)’,‘E(Exchange)’,‘E(Induction)’,‘E(Dispersion)’,‘E(Total Energy)’])

set globals {

basis cc-pvdz

}

set sapt {

freeze_core true

}

for R in R1_vals:

ch3f_acetone.R=R

for A in A2_vals:

ch3f_acetone.A=A

energy(‘sapt0’,molecule=ch3f_acetone)

Eelst = get_variable(‘SAPT ELST ENERGY’)

Eexch = get_variable(‘SAPT EXCH ENERGY’)

Eind = get_variable(‘SAPT IND ENERGY’)

Edisp = get_variable(‘SAPT DISP ENERGY’)

ET = get_variable(‘SAPT TOTAL ENERGY’)

table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]

print(table)

why my coordinates do not change when the angle gets changed ?

I see the same set of cordinates even if my angle is updated to 90 , 100 , …and so on.

Can someone please help asap ?

Thank you