SAPT0 with bsse_type=['cp'] is not working

Dear all,

I am a beginner of using PSI4. I am trying to do SAPT0 and SAPT0 with the BSSE method. However, I ended up with this error:
OMP: Info #273: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead.
OMP: Info #273: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead.
PSIO_ERROR: unit = 97, errval = 18
PSIO_ERROR: 18 (Incorrect block end address)
Traceback (most recent call last):
File “/home/salarfaji/psi4conda/bin/psi4”, line 287, in
File “”, line 34, in
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/”, line 494, in energy
return driver_nbody.nbody_gufunc(energy, name, ptype=‘energy’, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/”, line 266, in nbody_gufunc
component_results = compute_nbody_components(func, method_string, metadata)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/”, line 475, in compute_nbody_components
ptype_dict[pair], wfn = func(method_string, molecule=current_mol, return_wfn=True, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/”, line 556, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/”, line 3325, in run_sapt
monomerA_wfn = scf_helper(‘RHF’, molecule=monomerA, **kwargs)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/”, line 1363, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/”, line 84, in scf_compute_energy
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/”, line 198, in scf_initialize
self.initialize_jk(self.memory_jk_, jk=jk)
File “/home/salarfaji/psi4conda/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/”, line 125, in initialize_jk

Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libpsio/ on line: 128
The most recent 5 function calls were:

psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::PSIO::read_entry(unsigned long, char const*, char*, unsigned long)

Printing out the relevant lines from the Psithon --> Python processed input file:
symmetry c1
core.set_global_option(“BASIS”, “aug-cc-pvdz”)
–> energy(‘sapt0’, bsse_type=[‘noCP’, ‘CP’])

Is there any way arround to do both SAPT0 with the CP correction method at the same time in the same input file.

My Psi4 version is: 1.3.2
Cond list as follow:
conda list

packages in environment at /home/salarfaji/miniconda:

Name Version Build Channel

_libgcc_mutex 0.1 main
apbs 1.5 h14c3975_3 schrodinger
asn1crypto 1.2.0 py37_0
ca-certificates 2019.11.28 hecc5488_0 conda-forge
certifi 2019.11.28 py37_0 conda-forge
cffi 1.13.0 py37h2e261b9_0
chardet 3.0.4 py37_1003
conda 4.8.2 py37_0 conda-forge
conda-package-handling 1.6.0 py37h7b6447c_0
cryptography 2.8 py37h1ba5d50_0
dbus 1.13.6 he372182_0 conda-forge
expat 2.2.9 he1b5a44_2 conda-forge
fontconfig 2.13.1 h86ecdb6_1001 conda-forge
freemol 1.158 py37_1 schrodinger
freetype 2.10.0 he983fc9_1 conda-forge
gettext hc5be6a0_1002 conda-forge
glew 2.0.0 0 schrodinger
glib 2.58.3 py37h6f030ca_1002 conda-forge
gst-plugins-base 1.14.5 h0935bb2_2 conda-forge
gstreamer 1.14.5 h36ae1b5_2 conda-forge
h5py 2.10.0 nompi_py37h513d04c_102 conda-forge
hdf5 1.10.5 nompi_h3c11f04_1104 conda-forge
icu 64.2 he1b5a44_1 conda-forge
idna 2.8 py37_0
jpeg 9c h14c3975_1001 conda-forge
libblas 3.8.0 14_openblas conda-forge
libcblas 3.8.0 14_openblas conda-forge
libedit 3.1.20181209 hc058e9b_0
libffi 3.2.1 hd88cf55_4
libgcc-ng 9.1.0 hdf63c60_0
libgfortran-ng 7.3.0 hdf63c60_5 conda-forge
libglu 9.0.0 hf484d3e_1000 conda-forge
libiconv 1.15 h516909a_1005 conda-forge
liblapack 3.8.0 14_openblas conda-forge
libopenblas 0.3.7 h5ec1e0e_6 conda-forge
libpng 1.6.37 hed695b0_0 conda-forge
libstdcxx-ng 9.1.0 hdf63c60_0
libtiff 4.1.0 hc3755c2_3 conda-forge
libuuid 2.32.1 h14c3975_1000 conda-forge
libxcb 1.13 h14c3975_1002 conda-forge
libxml2 2.9.10 hee79883_0 conda-forge
lz4-c 1.8.3 he1b5a44_1001 conda-forge
mengine 1 h14c3975_1 schrodinger
mpeg_encode 1 h14c3975_1 schrodinger
mtz2ccp4_px 1.0 h9ac9557_3 schrodinger
ncurses 6.1 he6710b0_1
numpy 1.18.1 py37h95a1406_0 conda-forge
olefile 0.46 py_0 conda-forge
openssl 1.1.1d h516909a_0 conda-forge
pcre 8.44 he1b5a44_0 conda-forge
pdb2pqr 2.1.1 py37_1 schrodinger
pillow 7.0.0 py37hb39fc2d_0
pip 19.3.1 py37_0
pmw 2.0.1 py37_2 schrodinger
pthread-stubs 0.4 h14c3975_1001 conda-forge
pycosat 0.6.3 py37h14c3975_0
pycparser 2.19 py37_0
pymol 2.3.4 py37h75f9260_0 schrodinger
pyopenssl 19.0.0 py37_0
pyqt 5.9.2 py37hcca6a23_4 conda-forge
pysocks 1.7.1 py37_0
python 3.7.4 h265db76_1
qt 5.9.7 h0c104cb_3 conda-forge
readline 7.0 h7b6447c_5
requests 2.22.0 py37_0
rigimol 1.3 2 schrodinger
ruamel_yaml 0.15.46 py37h14c3975_0
setuptools 41.4.0 py37_0
sip 4.19.8 py37hf484d3e_0
six 1.12.0 py37_0
sqlite 3.30.0 h7b6447c_0
tk 8.6.8 hbc83047_0
tqdm 4.36.1 py_0
urllib3 1.24.2 py37_0
wheel 0.33.6 py37_0
xorg-libxau 1.0.9 h14c3975_0 conda-forge
xorg-libxdmcp 1.1.3 h516909a_0 conda-forge
xz 5.2.4 h14c3975_4
yaml 0.1.7 had09818_2
zlib 1.2.11 h7b6447c_3
zstd 1.4.4 h3b9ef0a_1 conda-forge

which conda python psi4:


My input file is:
memory 2 GB
molecule water_dimer {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000

0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561

 units angstrom
 symmetry c1


set basis aug-cc-pvdz

energy(‘sapt0’, bsse_type=[‘noCP’, ‘CP’])

SAPT calculations are done in the dimer basis set and are thus inherently free of BSSE.
The bsse_type option is not meant for SAPT calculations and seems to confuse PSI4.

1 Like

Dear hokru,

Thank you so much for your quick reply. If bsse_type option is not meant for SAPT calculations, may you please tell me how these two researchers done their work (

Best regards,

From a quick glance their CP/noCP notation refers to the used MP2 geometries.

Thanks again for your help, Prof. hokru. I think they have used different package like SAPT2002 to do the CP instead of Psi4. If you pay attention to Table 1. (uracil dimer), then you will find E_{els}^{10} CP and no CP for both SAPT0 and SAPT(DFT), which means it’s not only MP2 geometries.

From Table 1: “a The CP and no CP abbreviations refer to the counterpoise corrected and standard optimized geometries, respectively”

Thanks for your clarification. May you please tell me how can I calculate (I.e. E_{elas} for the optimized uracil dimer using MP2/aug-cc-pvDZ approach? I couldn’t get it?

I don’t understand which energy value you mean.
Do you mean the electrostatics (elst) terms? Those come from SAPT0 and not MP2.

Not that PSI4’s SAPT0 includes the delta_HF term.
See Eq 1 and 6 in