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saeed_E

Member

Registered: 2019-12-21

Posts: 252

SAPT analysis over three interacting monomers

Dear Tian,

I am going to perform a SAPT analysis over a TS structure including three interacting monomers (reactant 1, reactant 2, and catalyst). I employed the below input file:

memory 55 gb

molecule {
0 1
C                  2.74947400   -0.93640400    0.48209900
H                  3.49029700   -0.82267000   -0.29673400
H                  3.02876100   -1.37568200    1.43313800
N                  1.49920500   -1.08196200    0.09593600
H                  0.79818000   -1.28646600    0.81375700
O                  1.08397300   -0.43267700   -0.92927200
--
0 1
C                 -3.07250700    0.06728000    0.22864700
N                 -4.15053900    0.17306000    0.63519100
Cl                -1.53480000   -0.08654000   -0.34088400
--
0 1
C                  2.60914700    1.25984000    0.55966600
H                  3.34063800    1.52024200    1.29689800
C                  1.75432400    1.49348800   -0.29579700
H                  1.07864500    1.95426200   -0.98342600

units angstrom
no_reorient
symmetry c1
}

set {
    basis 6-31g*     
    scf_type DF
    guess sad
    freeze_core True
}

energy('sapt2+(3)')

Unfortunately, calculation immediately terminates returning the below error message:

"psi4.driver.p4util.exceptions.ValidationError: SAPT third monomer must be a midbond function (all ghosts)".

It seems, SAPT needs specific consideration if more than two monomers is taken into account.

If possible, given this error, please revise this input file so that SAPT analysis could normally be performed as for two interacting monomers. I have not any experience about using "midbond function" in PSI4. 

In advance, many thanks for your valuable time and kind attention.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,854

Website

Re: SAPT analysis over three interacting monomers

Dear Saeed

AFAIK, SAPT only supports two monomers. If the third monomer is given, it can only be ghost atoms. Midbond function refers to ghost atom (in other words, basis function not on real atom) between two interacting monomers.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 252

Re: SAPT analysis over three interacting monomers

Dear Tian,
Thank you very much.

Sincerely,
Saeed