exercises:2016_summer_school:excited
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exercises:2016_summer_school:excited [2016/08/26 07:26] – mwatkins | exercises:2016_summer_school:excited [2016/08/26 07:30] – mwatkins | ||
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&END MD | &END MD | ||
&END MOTION | &END MOTION | ||
+ | </ | ||
+ | |||
+ | Here is an input that calculates the first five excited states of formaldehyde using TDDFPT instead. The energies should be the same as for RTP. | ||
+ | |||
+ | //Note that this needs a very up to date CP2K executable to work version > r17219// | ||
+ | |||
+ | <code cp2k input_tddfpt.inp> | ||
+ | PROJECT ch2o_pbe_rks_s_tddfpt | ||
+ | RUN_TYPE energy | ||
+ | PRINT_LEVEL low | ||
+ | &END GLOBAL | ||
+ | |||
+ | & | ||
+ | METHOD Quickstep | ||
+ | |||
+ | & | ||
+ | &TDDFPT | ||
+ | | ||
+ | | ||
+ | | ||
+ | &END TDDFPT | ||
+ | &END PROPERTIES | ||
+ | |||
+ | &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 | ||
+ | EPS_SCF | ||
+ | SCF_GUESS atomic | ||
+ | &END SCF | ||
+ | |||
+ | & | ||
+ | | ||
+ | | ||
+ | &END POISSON | ||
+ | |||
+ | &XC | ||
+ | & | ||
+ | &END XC_FUNCTIONAL | ||
+ | |||
+ | & | ||
+ | XC_DERIV SPLINE2_SMOOTH | ||
+ | &END XC_GRID | ||
+ | &END XC | ||
+ | &END DFT | ||
+ | |||
+ | &SUBSYS | ||
+ | & | ||
+ | & | ||
+ | & | ||
+ | &END TOPOLOGY | ||
+ | |||
+ | &CELL | ||
+ | ABC 9.0 9.0 9.0 | ||
+ | PERIODIC NONE | ||
+ | &END CELL | ||
+ | |||
+ | &COORD | ||
+ | O | ||
+ | C -0.031077 | ||
+ | H -0.090437 | ||
+ | H -0.094933 | ||
+ | &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 | ||
+ | |||
</ | </ |
exercises/2016_summer_school/excited.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1