exercises:2016_uzh_cmest:path_optimization_neb
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exercises:2016_uzh_cmest:path_optimization_neb [2016/10/20 19:30] – [Visualize the trajectory and plot the energy curve] tmueller | exercises:2016_uzh_cmest:path_optimization_neb [2016/10/20 19:39] – [Vibrational analysis] tmueller | ||
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====== Vibrational analysis ====== | ====== Vibrational analysis ====== | ||
+ | To verify whether the point at the highest energy is actually a transition state, we will be doing a vibrational analysis. | ||
+ | First identify the bead with the highest energy (see exercise above) and create a new XYZ file named '' | ||
+ | |||
+ | Use the following input file: | ||
+ | |||
+ | <code - ethane_TS_va.inp> | ||
+ | &GLOBAL | ||
+ | PROJECT ethane_TS_va | ||
+ | RUN_TYPE NORMAL_MODES | ||
+ | PRINT_LEVEL MEDIUM | ||
+ | &END GLOBAL | ||
+ | |||
+ | & | ||
+ | METHOD Quickstep | ||
+ | &DFT | ||
+ | BASIS_SET_FILE_NAME | ||
+ | POTENTIAL_FILE_NAME | ||
+ | |||
+ | & | ||
+ | PERIODIC XYZ | ||
+ | &END POISSON | ||
+ | & | ||
+ | SCF_GUESS ATOMIC | ||
+ | EPS_SCF 1.0E-7 | ||
+ | MAX_SCF 300 | ||
+ | &END SCF | ||
+ | & | ||
+ | & | ||
+ | &END XC_FUNCTIONAL | ||
+ | &END XC | ||
+ | &END DFT | ||
+ | |||
+ | &SUBSYS | ||
+ | &CELL | ||
+ | ABC 12. 12. 12. | ||
+ | PERIODIC XYZ | ||
+ | &END CELL | ||
+ | & | ||
+ | & | ||
+ | &END | ||
+ | COORD_FILE_FORMAT xyz | ||
+ | COORD_FILE_NAME | ||
+ | &END | ||
+ | &KIND H | ||
+ | ELEMENT H | ||
+ | BASIS_SET DZVP-MOLOPT-GTH | ||
+ | POTENTIAL GTH-PBE-q1 | ||
+ | &END KIND | ||
+ | &KIND C | ||
+ | ELEMENT C | ||
+ | BASIS_SET DZVP-MOLOPT-GTH | ||
+ | POTENTIAL GTH-PBE-q4 | ||
+ | &END KIND | ||
+ | &END SUBSYS | ||
+ | &END FORCE_EVAL | ||
+ | |||
+ | & | ||
+ | NPROC_REP 1 | ||
+ | DX 0.01 | ||
+ | FULLY_PERIODIC | ||
+ | |||
+ | & | ||
+ | &END | ||
+ | & | ||
+ | &END | ||
+ | & | ||
+ | &EACH | ||
+ | REPLICA_EVAL 1 | ||
+ | &END | ||
+ | &END | ||
+ | &END | ||
+ | &END | ||
+ | </ |
exercises/2016_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1