psi4 input to run reaction energy calculation for molecule 35 of the MB16-43 benchmark set

mb16_35.in

molecule H2 {
H     0.0000000    0.0000000   -0.3717625 
H     0.0000000    0.0000000    0.3717625
}

molecule LIH {
Li    0.0000000    0.0000000   -0.7979820                                                                                                                                                                
H     0.0000000    0.0000000    0.7979820
}


molecule BH3 {
B     0.0000000   -0.0000000    0.0000000 
H    -0.5966928    1.0335023    0.0000000 
H    -0.5966928   -1.0335023    0.0000000 
H     1.1933857    0.0000000    0.0000000
}


molecule CH4 {
C     0.0000000   -0.0000000    0.0000000 
H    -0.6308893    0.6308893    0.6308893 
H     0.6308893   -0.6308893    0.6308893 
H    -0.6308893   -0.6308893   -0.6308893 
H     0.6308893    0.6308893   -0.6308893
}

molecule O2 {
0 3
O     0.0000000    0.0000000   -0.6096935 
O     0.0000000    0.0000000    0.6096935
}

molecule ALH3 {
Al   -0.0000000    0.0000000    0.0000000 
H    -0.7926514    1.3729124    0.0000000 
H    -0.7926514   -1.3729124    0.0000000 
H     1.5853027    0.0000000    0.0000000
}


molecule SIH4 {
Si    0.0000000   -0.0000000    0.0000000 
H     0.8560414    0.8560414   -0.8560414 
H    -0.8560414   -0.8560414   -0.8560414 
H     0.8560414   -0.8560414    0.8560414 
H    -0.8560414    0.8560414    0.8560414
}

molecule P2 {
P     0.0000000    0.0000000   -0.9491313 
P     0.0000000    0.0000000    0.9491313
}

molecule CL2 {
Cl    0.0000000    0.0000000   -1.0058533 
Cl    0.0000000    0.0000000    1.0058533
}

molecule MB16_35 {
B     0.1585871   -1.3478077   -1.1106152 
Si   -1.7157068    2.4358712   -1.4966960 
H     2.1898441    0.7526855    0.2534936 
P     1.6765506   -1.4795252    1.5636341 
H    -0.0641004   -2.4927289   -1.3590030 
O    -0.3057736   -0.3956369   -2.1642341 
Li   -0.9955710    0.9929041    0.7273015 
Al    2.6474848   -1.7477006   -0.6756518 
C     0.6136965   -0.8350872    0.2090355 
B    -0.8629441    0.7117796   -1.8790401 
H    -2.6455217    1.7014914   -0.5301528 
Cl   -1.5351627    0.0044257    2.6457839 
H     0.9557321    0.9197561    1.5838766 
Al   -0.9024069   -2.1612957    1.8594155 
C     1.3963939    0.2583232    0.8308181 
H    -0.6111018    2.6825455   -0.4579658 
}


molecules=[MB16_35,H2, LIH, BH3, CH4, O2,  ALH3,  SIH4,  P2,CL2]

REF=228.1748

# 2x 35 + 20x H2 -> 2x LIH + 4x BH4 + 4x CH4 +  O2 + 4x AlH4 + 2x SiH4 + P2 + CL2

memory 55 Gib

set {
basis def2-TZVP
dft_spherical_points 434
dft_radial_points 85
}

e=[]
#set DFT_PRUNING_SCHEME TREUTLER
for M in molecules[:]:
   activate(M)
   set reference rks
   if M.name()=="O2":
      set reference uks
   print_out('Running molecule '+M.name())
   e.append(energy('tpss',molecule=M))
   clean()
R1=2*e[0]+20*e[1]
R2=2*e[2]+4*e[3]+4*e[4]+e[5]+4*e[6]+2*e[7]+e[8]+e[9]
r_ene=(R2-R1)*627.51
print_out('reaction energy: '+str(r_ene))