Dear Developer,
If possible, please let me ask a short question regarding SAPT analysis on the system including heavy elements:
Please suppose one wants to perform SAPT analysis using “def2-TZVPP” basis set:
It seems the recent versions of PSI4 needs “def2-universal-jkfit” is included in the input file instead of “def2-TZVPP-jkfit”. The question is that “is it mandatory to also use def2-universal-ri instead of def2-TZVPP-ri”? In other words, please let me know which of the below input files are reasonable and should be employed (as I checked, the results are somewhat different):
File 1:
memory 55 gb
molecule {
0 1
C -1.56109100 -1.20061800 -0.00000400
C -0.17334400 -1.20786600 0.00002200
C 0.50607200 -0.00007600 0.00002300
C -0.17333700 1.20786200 0.00001700
C -1.56097000 1.20068700 -0.00000300
C -2.25745700 0.00000900 -0.00001500
H -2.09690700 -2.13988300 -0.00002400
H 0.37960100 -2.13607100 0.00000800
H 0.37980500 2.13594700 0.00001000
H -2.09684600 2.13992100 -0.00001000
H -3.33850200 0.00010300 -0.00001600
Cl 2.24080100 0.00000000 -0.00001200
2 1
Hg -0.77409920 -0.36639646 -1.52722807
units angstrom
no_reorient
symmetry c1
}
set {
basis def2-tzvpp
df_basis_scf def2-universal-jkfit
df_basis_sapt def2-tzvpp-ri
scf_type DF
guess sad
freeze_core True
}
set_num_threads(8)
energy(‘sapt2’)
File 2:
memory 55 gb
molecule {
0 1
C -1.56109100 -1.20061800 -0.00000400
C -0.17334400 -1.20786600 0.00002200
C 0.50607200 -0.00007600 0.00002300
C -0.17333700 1.20786200 0.00001700
C -1.56097000 1.20068700 -0.00000300
C -2.25745700 0.00000900 -0.00001500
H -2.09690700 -2.13988300 -0.00002400
H 0.37960100 -2.13607100 0.00000800
H 0.37980500 2.13594700 0.00001000
H -2.09684600 2.13992100 -0.00001000
H -3.33850200 0.00010300 -0.00001600
Cl 2.24080100 0.00000000 -0.00001200
2 1
Hg -0.77409920 -0.36639646 -1.52722807
units angstrom
no_reorient
symmetry c1
}
set {
basis def2-tzvpp
df_basis_scf def2-universal-jkfit
df_basis_sapt def2-universal-ri
scf_type DF
guess sad
freeze_core True
}
set_num_threads(8)
energy(‘sapt2’)
In advance, many thanks for your kind attention and valuable guidance.
Sincerely,
Saeed