Coordinates do not change

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

First, please put your input file in backticks. Otherwise, the forum’s own formatting interferes with the input file contents.

More importantly, when asking for help, it’s good to simplify the problem as much as possible before asking. If I wanted to reproduce your computation to see what you got, I would need to use SAPT on a 15 atom system, which takes a lot of computational resources, and then worry about several get_variable lines which are probably not relevant to the problem. Often, by simplifying the input file, you can find and fix the problem yourself. Even if not, you can find information which is valuable for the people investigating the bug. For instance, it would be very important if this is a problem with SAPT but not SCF.

Give me a simpler input file, and then I can take a look. I also recommend that you compare your input file against the example here.

2 Likes

Thank you so much :slight_smile: . The file runs now and coordinates are getting updated . I put my coordinates inside the for loops for sapt calculation .