Calculate the Molecular Orbital coefficient using OT
Felipe Zapata
tifon... at gmail.com
Thu Jul 14 08:30:29 UTC 2016
Dear all,
I have been calculating the Molecular Orbitals for some molecules using a
two steps approach: first an initial OT calculation and the using the OT
result as initial guess for an standard single point calculation. I was
wondering if I can avoid the second calculation and print the Molecular
orbitals coefficients and energies directly from the OT. Is it possible?
Below is a sample of the OT input that I use,
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME ./Cp2k/cp2k_basis/BASIS_MOLOPT
&MGRID
CUTOFF 400
NGRIDS 4
&END
POTENTIAL_FILE_NAME ./Cp2k/cp2k_basis/GTH_POTENTIALS
&QS
METHOD GPW
&END
&SCF
ADDED_MOS 0
EPS_SCF 5e-06
MAX_SCF 200
&OT
MINIMIZER DIIS
N_DIIS 7
PRECONDITIONER FULL_SINGLE_INVERSE
&END
SCF_GUESS atomic
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END
&END
&SUBSYS
&CELL
ABC [angstrom] 33.0 33.0 33.0
PERIODIC NONE
Best,
Felipe
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