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