exercises:2017_ethz_mmm:hfx_h2ion
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— | exercises:2017_ethz_mmm:hfx_h2ion [2020/08/21 10:15] (current) – created - external edit 127.0.0.1 | ||
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+ | ====== Hartree-Fock exchange for the dihydrogen cation ====== | ||
+ | The goal of this exercise is to calculate the dissociate enery profile of the [[wp> | ||
+ | The curve should be record for three different fractions of Hartree-Fock exchange: | ||
+ | * 0% HF exchange, 100% PBE exchange | ||
+ | * 50% HF exchange, 50% PBE exchange | ||
+ | * 100% HF exchange, 0% PBE exchange | ||
+ | |||
+ | ===== Questions ===== | ||
+ | * Report the dissociation curve for the $H^+_2$ ion, for the three fractions of Hartree-Fock exchange employed. | ||
+ | |||
+ | ===== Required Files ===== | ||
+ | |||
+ | ==== Input File ==== | ||
+ | <code - H2ion.inp> | ||
+ | &GLOBAL | ||
+ | PROJECT H2ion | ||
+ | RUN_TYPE ENERGY | ||
+ | &END GLOBAL | ||
+ | |||
+ | & | ||
+ | METHOD Quickstep | ||
+ | &DFT | ||
+ | ! data-files for basis-set and pseudo-potentials | ||
+ | BASIS_SET_FILE_NAME HFX_BASIS | ||
+ | POTENTIAL_FILE_NAME POTENTIAL | ||
+ | | ||
+ | & | ||
+ | CUTOFF 400 | ||
+ | &END MGRID | ||
+ | |||
+ | & | ||
+ | PERIODIC NONE | ||
+ | PSOLVER | ||
+ | &END POISSON | ||
+ | | ||
+ | & | ||
+ | &OT | ||
+ | PRECONDITIONER FULL_ALL | ||
+ | &END OT | ||
+ | &END SCF | ||
+ | | ||
+ | CHARGE 1 ! H2 cation is positively charged... | ||
+ | MULTIPLICITY 2 ! ...and therefore in a doublet spin state... | ||
+ | LSD ! ...so that we have to run an unrestricted Kohn-Sham calculation | ||
+ | | ||
+ | & | ||
+ | & | ||
+ | &PBE | ||
+ | SCALE_X 0.5 ! amount of PBE eXchange (vary consistently with the HF/ | ||
+ | SCALE_C 1.0 ! amount of PBE Correlation. DO NOT VARY!!!!!! | ||
+ | &END | ||
+ | &END XC_FUNCTIONAL | ||
+ | &HF | ||
+ | FRACTION 0.5 ! amount of HF eXchange (vary consistently with PBE/ | ||
+ | & | ||
+ | EPS_SCHWARZ 1.0E-10 | ||
+ | &END | ||
+ | &END HF | ||
+ | &END XC | ||
+ | &END DFT | ||
+ | |||
+ | &SUBSYS | ||
+ | & | ||
+ | & | ||
+ | &END | ||
+ | &END | ||
+ | &CELL | ||
+ | ABC 15.0 15.0 15.0 | ||
+ | PERIODIC NONE ! Non periodic calculation. | ||
+ | &END CELL | ||
+ | &COORD | ||
+ | | ||
+ | | ||
+ | &END COORD | ||
+ | &KIND H | ||
+ | BASIS_SET DZVP-GTH | ||
+ | POTENTIAL GTH-PBE-q1 | ||
+ | &END KIND | ||
+ | &END SUBSYS | ||
+ | &END FORCE_EVAL | ||
+ | </ | ||
+ | |||
+ | ==== Basis Set ==== | ||
+ | <code - HFX_BASIS> | ||
+ | H DZVP-GTH | ||
+ | 3 | ||
+ | 1 0 0 3 1 | ||
+ | 8.3744350009 | ||
+ | 1.8058681460 | ||
+ | 0.4852528328 | ||
+ | 1 0 0 1 1 | ||
+ | 0.1658236932 | ||
+ | 2 1 1 1 1 | ||
+ | 0.7270000000 | ||
+ | # | ||
+ | C DZVP-GTH | ||
+ | 3 | ||
+ | 2 0 1 3 1 1 | ||
+ | 4.3362376436 | ||
+ | 1.2881838513 | ||
+ | 0.4037767149 | ||
+ | 2 0 1 1 1 1 | ||
+ | 0.1187877657 | ||
+ | 3 2 2 1 1 | ||
+ | 0.5500000000 | ||
+ | </ | ||
+ | |||
+ | ==== Pseudo Potential ==== | ||
+ | <code - POTENTIAL> | ||
+ | H GTH-PBE-q1 | ||
+ | 1 | ||
+ | | ||
+ | 0 | ||
+ | # | ||
+ | C GTH-PBE-q4 | ||
+ | 2 2 | ||
+ | | ||
+ | 2 | ||
+ | | ||
+ | | ||
+ | </ |