PSI4

PSI4 website: PSI4

LibEFP job examples on PSI4 github LibEFP in PSI4

Functionality:

  • EFP only calculations

  • basic QM/EFP calculations (single point energy, polarizable embedding)

Input example of QM/EFP calculation in PSI4: psi4_test.in.

 1molecule qmefp {
 2# QM fragment
 30 1
 4O    0         0.0   0.118720
 5H   -0.753299, 0.0, -0.474880
 6H    0.753299, 0.0, -0.474880
 7# EFP as EFP fragments
 8--
 9efp water
10    -2.13972    1.28964   -0.96418
11    -2.66865    0.51034   -1.14473
12    -1.33300    0.93113   -0.58956
13--
14efp ammonia
15    0.98792    1.87681    2.85174
16    1.68798    1.18856    3.09517
17    1.45873    2.55904    2.27226
18--
19efp ammonia
20    -4.12794   -0.92466   -1.28394
21    -4.69278   -1.09557   -2.10539
22    -3.59191   -1.76923   -1.13470
23}
24
25set basis 6-31g*
26set e_convergence 12
27set d_convergence 12
28set scf_type pk
29energy('scf')