BSSE error input file

Questions
#1

Hello everyone. I am trying apply a counterpoise correction into one of my dimers by doing an BSSE calculation. This is my first time running this type of calculation so I don’t know exactly what I am doing wrong: I am having this error: Scratch files written to /capstor/scratch/cscs/vfontene/qchem_scratch/qchem_4183360_cc-pvtz_b1_t0/qchem65942//
Nov1724 |scratch|qcdevops|jenkins|workspace|build_RNUM -1
Processing $rem in /capstor/store/cscs/userlab/s1306/Q-chem-6.2.2/config/preferences:
Processing $rem in /users/vfontene/.qchemrc:

Q-Chem fatal error occurred in module qparser/MoleculeInput.C, line 497:

Specify at least two fragments

Please submit a crash report at Q-Chem Crash Reporter
And this is my actual input file:$molecule
1 1
Li -0.02263104840251 -0.15047650387856 2.04040967062620

0 1
O 0.02252174644492 0.33338044086529 0.31295186325862
H 0.78104515813761 0.49006014648523 -0.35164605292147
H -0.77534459587530 0.54750260065885 -0.21582567384833
$end

$rem
JOBTYPE BSSE
METHOD CCSD(T)
BASIS cc-pvtz
MEM_TOTAL 90000
MEM_STATIC 2000
CC_MEMORY 70200
SCF_CONVERGENCE 6
THRESH 9
N_FROZEN_CORE fc
USE_LIBPT TRUE
$end
Does anyone can help me?

#2

It looks like your format for the $molecule is wrong, though I can’t tell for sure because this website gobbles up special characters unless you use the formatted text environment (button that looks like </>). The format should be

$molecule
charge multip
--
charge1 multip1
[atoms and coords]
--
charge2 multip2 
[atoms and coords]
$end

Looks to me like you are missing overall charge and multiplicity.

#3

Hi thanks a lot for the reply. I was able to solve the issue, but now I have another question. So I calculated the BSSE using ccsd(t) method but when I took a look at the BSSE results the energies was regarding SCF energies not ccsd(t). Does BSSE calculations has any way to evaluate at ccsd(t) level?

#4

It may be that JOBTYPE = BSSE is only implemented at the SCF level. At any level of theory, you can always fall back to running three different calculations (dimer and two monomers). For the monomers, use “@X” in the $molecule section to indicate that a ghost atom should replace X (X = C, H, O, etc.)