Commit 4cc4a199 authored by dmar's avatar dmar

added 7th exercise

parent 07de3dda
This diff is collapsed.
&FORCE_EVAL
METHOD Quickstep
&BSSE
&FRAGMENT
LIST 1..84
&END FRAGMENT
&FRAGMENT
LIST 85..88
&END FRAGMENT
&END BSSE
&DFT
&PRINT
&END
BASIS_SET_FILE_NAME ./BR
POTENTIAL_FILE_NAME ./GR
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&MGRID
CUTOFF 400
NGRIDS 5
&END
&SCF
MAX_SCF 300
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER CG
&END
&OUTER_SCF
MAX_SCF 500
EPS_SCF 1.0E-5
&END
&PRINT
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC XY
POISSON_SOLVER ANALYTIC
&END
&END DFT
&SUBSYS
&CELL
A [angstrom] 13.82252335863463 0 0
B [angstrom] 0 11.97065637298139 0.
C [angstrom] 0.000000 0. 15.
PERIODIC XY
&END CELL
&TOPOLOGY
COORD_FILE_NAME ./s+m_opt.xyz
COORDINATE xyz
&END
&KIND Pd
BASIS_SET DZVP-MOLOPT-SR-GTH-q18
POTENTIAL GTH-PBE-q18
&END KIND
&KIND Ga
BASIS_SET DZVP-MOLOPT-SR-GTH-q13
POTENTIAL GTH-PBE-q13
&END KIND
&KIND C
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET TZV2P-MOLOPT-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND Pd_ghost
BASIS_SET DZVP-MOLOPT-SR-GTH-q18
GHOST
&END KIND
&KIND Ga_ghost
BASIS_SET DZVP-MOLOPT-SR-GTH-q13
GHOST
&END KIND
&KIND C_ghost
BASIS_SET TZV2P-MOLOPT-GTH
GHOST
&END KIND
&KIND H_ghost
BASIS_SET TZV2P-MOLOPT-GTH
GHOST
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT output_BSSE
RUN_TYPE BSSE
WALLTIME 860000
&END GLOBAL
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