exercises:2016_summer_school:excited
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Excited states
Input file for real time propagation of formaldehyde.
This file will excite the formaldehyde using an impulse (delta kick
) then propagate the system in time.
The file ch2o_pbe_rtp-output-moments.dat should contain the system dipole moment at each time step.
By extracting the z component of this moment and taking a discrete fourier transform of it (xmgrace maybe) you should be able to obtain the optical absorption spectrum of formaldehyde at PBE level.
- input.inp
&GLOBAL PROJECT ch2o_pbe_rtp RUN_TYPE rt_propagation PRINT_LEVEL low &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 &END MGRID &QS METHOD gpw &END QS &SCF MAX_SCF 30 EPS_SCF 1e-7 SCF_GUESS atomic &END SCF &POISSON PERIODIC none POISSON_SOLVER wavelet &END POISSON &XC &XC_FUNCTIONAL pbe &END XC_FUNCTIONAL &END XC &REAL_TIME_PROPAGATION INITIAL_WFN SCF_WFN EXP_ACCURACY 1E-15 EPS_ITER 1E-5 MAX_ITER 100 DELTA_PULSE_DIRECTION 0 0 1 &END REAL_TIME_PROPAGATION &PRINT &MOMENTS LOW ADD_LAST NUMERIC FILENAME output PERIODIC .FALSE. COMMON_ITERATION_LEVELS 5 &END MOMENTS &MULLIKEN MEDIUM &END MULLIKEN &END PRINT &END DFT &SUBSYS &TOPOLOGY &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &CELL ABC 9.0 9.0 9.0 PERIODIC NONE &END CELL &COORD O 0.094933 -0.000368 0.895642 C -0.031077 -0.000121 -0.307326 H -0.090437 0.947608 -0.895642 H -0.094933 -0.947608 -0.895562 &END COORD &KIND O BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND C BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND H BASIS_SET aug-TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE NVE STEPS 20000 TIMESTEP 0.025 TEMPERATURE 300.0 &END MD &END MOTION
exercises/2016_summer_school/excited.1472196370.txt.gz · Last modified: 2020/08/21 10:15 (external edit)