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SAPT(DFT) calculations with Psi4
<code python pyr2_saptdft.psi4>
#! SAPT(DFT)
Memory 10 gb
molecule dimer {
H1 -3.87454677 2.40829326 0.00000000
H2 -4.05745524 -2.27382980 0.00000000
H3 0.00000000 -4.70080300 0.00000000
H4 4.05745524 -2.27382980 0.00000000
H5 3.87454677 2.40829326 0.00000000
N 0.00000000 2.61319624 0.00000000
C1 -2.14372406 1.30476509 0.00000000
C2 -2.24974336 -1.31486189 0.00000000
C3 0.00000000 -2.65300899 0.00000000
C4 2.24974336 -1.31486189 0.00000000
C5 2.14372406 1.30476509 0.00000000
units bohr
--
H1 1.93868492 6.84803923 -0.00000796
H2 1.75579527 11.53016302 -0.00006678
H3 5.81326027 13.95711991 -0.00011388
H4 9.87070575 11.53013040 -0.00009924
H5 9.68777846 6.84800808 -0.00003896
N 5.81323087 6.64312067 -0.00002085
C1 3.66951207 7.95156044 -0.00002892
C2 3.56350330 10.57118785 -0.00006182
C3 5.81325204 11.90932590 -0.00008784
C4 8.06299001 10.57116976 -0.00007981
C5 7.95696018 7.95154320 -0.00004607
units bohr
--
@Rn 2.90662737 4.62816237 -0.00000978
units bohr
}
basis {
assign aug-cc-pVDZ
assign Rn mb-set
}
df_basis_scf {
assign Rn mb-set-ri
}
set {
scf_type df
sapt_dft_functional PBE
SAPT_DFT_DO_DHF True
sapt_dft_grac_shift_a 0.12589
sapt_dft_grac_shift_b 0.12589
}
energy('sapt(dft)',molecule=dimer)
Range-separated calculations
I have not yet tried these, but it should be made possible. One problem may be the AC: at present, the code seems to want it and will not run without the AC.
Psi4: features needed
- GGAs in SAPT(DFT: Done
- Range-separated functionals in SAPT(DFT): ??? PROBABLY NOT YET
- SAPT(DFT) without the AC: NOT YET
- Full exch-ind
- regularization
- third-order terms
hybrid/range-separated kernels