A generalizable interface for projection-based embedding with use of molecular orbitals from external codes is available,
which is setup at present for use with MOs from the CP2K program.
737
J. Chem. Phys.
(2020),
152,
pp. 194103.
Link
This option is available by setting EXTERNAL_EMBED = CP2K. An external embedding job requires a
$cp2k section for specification of the molecular orbital file from CP2K (see the examples below).
The workflow for the interface is as follows:
A Q-Chem calculation is initiated and will generate a coordinate file and a basis set file in CP2K format. The output file will have a snippet of a CP2K input section pointing to the path of the coordinates and basis set files.
A gaussian-augmented plane wave CP2K calculation is performed and an MO file is generated.
The Q-Chem run is reinitiated with CP2K MOs indicated in the input file.
The external embedding machinery parses the MO file and stores them to generate the low-level, supersystem energy in the projection-based embedding theory pipeline.
Working knowledge of running CP2K is required for successful use of this interface.
GEN_SCFMAN_EMBED
GEN_SCFMAN_EMBED
Run a projection-based embedding calculation using the implementation
based on GEN_SCFMAN
TYPE:
BOOLEAN
DEFAULT:
FALSE
OPTIONS:
TRUE
Perform a projection-based embedding calculation
FALSE
Do not perform an embedding calculation
RECOMMENDATION:
None
Example 11.46 External embedding with CP2K. R-in-R PBE0-in-periodic PBE0 for water dimer.
$molecule
0 1
---
0 1
O -2.4811226 1.4547870 -0.0204910
H -1.4917963 1.4805135 0.0137861
H -2.7704879 2.0232698 0.7369378
---
0 1
O -7.4811226 1.4547870 -0.0204910
H -6.4917963 1.4805135 0.0137861
H -7.7704879 2.0232698 0.7369378
$end
$rem
exchange pbe0
basis def2-svp
gen_scfman_embed true
external_embed cp2k
env_method pbe0
spade_partition true
concentric_virts true
!embedding_early_stop true
scf_convergence 8
scf_algorithm GDM
mem_total 180000
mem_static 8000
max_scf_cycles 200
$end
$cp2k
mo_file H2O-my_mos-1_0.MOLog
$end