Hello Everyone !
I just made an input file in which I am storing my results into the Table and then printing it out . Why psi4 outputs me an error saying Invalid syntax ?
This is my input file :
ch3cl_acetone scan
import numpy as np
memory 24 GB
molecule ch3cl_acetone {
0 1
C 3.32807382 -0.46979835 -1.50619015
H 3.78060806 -0.17635241 -0.58206773
H 3.52366548 -1.50632347 -1.68579964
H 3.73662824 0.11382040 -2.30454624
Cl 7 R1 6 180 8 95.83232
0 1
C -1.45820104 0.54178831 -0.57092078
O -0.25653349 0.28377346 -0.81624384
C -2.40629683 0.98953016 -1.69885766
C -1.95815240 0.50281340 0.88514570
H -3.11460164 1.69186797 -1.31165499
H -1.83852894 1.44962882 -2.48042585
H -2.92450180 0.13818706 -2.08818853
H -2.70944886 1.25184320 1.02445827
H -2.37256634 -0.46125415 1.09427448
H -1.13981081 0.69077117 1.54838692
X 7 1.22977 5 A2 1 -67.57633
}
R1_vals=np.arange(2,5,.2)
print R1_vals
A2_vals=range(90,180,10)
table=Table(rows=[“R”,“A”], cols=[“E(Electrostatics)”,"E(Exchange),“E(Induction)”,“E(Dispersion)”,“E(Total Energy)”])
set basis = aug-cc-pvtz
for R in R1_vals:
ch3cl_acetone.R1=R
for A in A2_vals:
ch3cl_acetone.A2=A
energy(‘sapt2+3’,molecule=ch3cl_acetone)
Eelst = get_variable(‘SAPT2+3 ELST ENERGY’)
Eexch = get_variable(‘SAPT2+3 EXCH ENERGY’)
Eind = get_variable(‘SAPT2+3 IND ENERGY’)
Edisp = get_variable(‘SAPT2+3 DISP ENERGY’)
ET = get_variable(‘SAPT2+3 TOTAL ENERGY’)
table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]
print table
This is my error :
Traceback (most recent call last):
File “/home2/shreyac/psi4conda/bin/psi4”, line 248, in
exec(content)
SyntaxError: invalid syntax (, line 49)
-Thank you