exercises:2014_ethz_mmm:reaction_energy
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exercise:reaction_energy [2014/03/26 14:41] – [1.Step] sclelia | exercises:2014_ethz_mmm:reaction_energy [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Reaction Energy ====== | ====== Reaction Energy ====== | ||
- | In this exercise, you will calculate the reaction energy for the mehane | + | In this exercise, you will calculate the reaction energy for the methane |
- | {{ : | + | \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] |
Reaction energy: | Reaction energy: | ||
- | {{ : | + | \[ \sum E_\text{products} - \sum E_\text{rectants} = \left (2\cdot E_{H_2O} + E_{CO_2} \right) - \left(E_{CH_4} + 2\cdot E_{O_2}\right) \] |
Ground state oxygen, O2, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet. | Ground state oxygen, O2, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet. | ||
- | {{ :exercise:o3.png?600 | | + | {{ o3.png?600 | |
}} | }} | ||
Line 15: | Line 16: | ||
Run a single point calculation for CH4, using the given input file. | Run a single point calculation for CH4, using the given input file. | ||
- | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[exercise:basis_sets|Basis Sets]] | + | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[basis_sets|Basis Sets]] |
<code - CH4.inp > | <code - CH4.inp > | ||
Line 22: | Line 23: | ||
PROJECT CH4 | PROJECT CH4 | ||
RUN_TYPE ENERGY | RUN_TYPE ENERGY | ||
+ | PRINT_LEVEL MEDIUM | ||
&END GLOBAL | &END GLOBAL | ||
Line 29: | Line 31: | ||
& | & | ||
PERIODIC NONE | PERIODIC NONE | ||
- | PSOLVER | + | PSOLVER |
&END POISSON | &END POISSON | ||
& | & | ||
METHOD GAPW ! Method: gaussian and augmented plane waves | METHOD GAPW ! Method: gaussian and augmented plane waves | ||
&END QS | &END QS | ||
- | |||
- | & | ||
- | MAX_ITER_LUMOS 5000 | ||
- | EPS_SCF 1.0E-6 | ||
- | SCF_GUESS ATOMIC | ||
- | MAX_SCF 60 | ||
- | EPS_LUMOS | ||
- | & | ||
- | EPS_SCF 1.0E-6 | ||
- | MAX_SCF 6 | ||
- | &END | ||
- | &OT | ||
- | PRECONDITIONER FULL_ALL | ||
- | ENERGY_GAP 0.1 | ||
- | &END OT | ||
- | &END SCF | ||
& | & | ||
Line 65: | Line 51: | ||
&CELL | &CELL | ||
ABC 10 10 10 | ABC 10 10 10 | ||
- | PERIODIC NONE ! Non periodic calculations. That's why the POISSON | + | PERIODIC NONE ! Non periodic calculations. That's why the POISSON |
&END CELL | &END CELL | ||
& | & | ||
Line 72: | Line 58: | ||
&END | &END | ||
&COORD | &COORD | ||
- | C 4.6470817907 | + | C 4.6425962273 |
- | H 5.7285481608 | + | H 5.7240587065 |
- | H 4.2810776129 | + | H 4.2766068912 |
- | H 4.2804181558 | + | H 4.2759350196 |
- | H 4.2983162673 | + | H 4.2938562590 |
&END COORD | &END COORD | ||
- | &KIND H !Potential | + | &KIND H ! potential |
- | & | + | & |
- | 6 | + | 3 |
- | 1 0 0 | + | 1 0 0 |
- | 75.42300000 | + | 12.25200000 |
- | 11.35000000 | + | |
- | 2.59930000 | + | 0.41821000 |
- | 0.73513000 | + | |
- | 1 0 0 1 1 | + | |
- | 0.23167000 | + | |
1 0 0 1 1 | 1 0 0 1 1 | ||
- | 0.07414700 | + | 0.10610000 |
1 1 1 1 1 | 1 1 1 1 1 | ||
- | | + | 1.00000000 |
- | 1 1 1 1 1 | + | & |
- | 0.45000000 | + | |
- | 1 2 2 1 1 | + | |
- | 1.25000000 | + | |
- | &END | + | |
POTENTIAL ALL | POTENTIAL ALL | ||
& | & | ||
- | | + | 1 0 0 |
- | 0.20 0 | + | |
- | &END | + | & |
&END KIND | &END KIND | ||
- | &KIND C !Potential | + | &KIND C ! potential |
&BASIS | &BASIS | ||
- | 9 | + | 5 |
- | 1 0 0 | + | 1 0 0 |
- | 7857.10000000 | + | 1252.60000000 |
- | | + | |
- | | + | 42.83900000 |
- | 75.94800000 | + | 11.81800000 |
- | 24.55900000 | + | 3.55670000 |
- | 8.62120000 | + | 0.54258000 |
- | 3.12780000 | + | |
- | 0.82202000 | + | |
1 0 0 1 1 | 1 0 0 1 1 | ||
- | 0.33017000 | + | 0.16058000 |
- | 1 | + | 1 1 1 |
- | 0.11463000 | + | |
- | 1 1 1 4 1 | + | |
- | 33.77500000 | + | 0.52522000 |
- | 7.67660000 | + | |
- | | + | |
- | 0.76447000 | + | |
1 1 1 1 1 | 1 1 1 1 1 | ||
- | 0.26232000 | + | 0.13608000 |
- | 1 1 1 1 1 | + | |
- | 0.08463800 | + | |
- | 1 2 2 1 1 | + | |
- | 1.40000000 | + | |
1 2 2 1 1 | 1 2 2 1 1 | ||
- | 0.45000000 | + | 0.80000000 |
- | 1 3 3 1 1 | + | |
- | 0.95000000 | + | |
&END | &END | ||
POTENTIAL ALL | POTENTIAL ALL | ||
& | & | ||
- | 4 2 0 | + | |
- | | + | 0.34883045 |
&END | &END | ||
&END KIND | &END KIND | ||
Line 144: | Line 112: | ||
&END SUBSYS | &END SUBSYS | ||
&END FORCE_EVAL | &END FORCE_EVAL | ||
+ | |||
</ | </ | ||
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==== 2.Step ==== | ==== 2.Step ==== | ||
+ | |||
Modify the input in order to perform the same calculation for: | Modify the input in order to perform the same calculation for: | ||
* H2O | * H2O | ||
* CO2 | * CO2 | ||
* O2 TRIPLET | * O2 TRIPLET | ||
- | <note tip> | + | <note tip> |
- | Remember that the O2 ground state is a triplet state, with non paired electrons | + | <note important> |
+ | MULTIPLICITY=2S+1=3. </ | ||
+ | |||
+ | For O2 triplet, the LSD and MULTIPLICITY keywords are needed in the DFT section: | ||
< | < | ||
METHOD Quickstep | METHOD Quickstep | ||
- | | + | & |
- | LSD ! Requests a spin-polarized calculation for unpaired electrons | + | |
- | MULTIPLICITY 3 ! Multiplicity = 2S+1 (S= total spin momentum) | + | |
... | ... | ||
| | ||
</ | </ | ||
- | Another example can be found here [[exercise:basis_sets|Basis Sets]] | + | Another example can be found here [[basis_sets|Basis Sets]] |
==== 3.Step ==== | ==== 3.Step ==== | ||
Line 210: | Line 183: | ||
==== Additional material ==== | ==== Additional material ==== | ||
- | * O BASIS SET | + | O BASIS SET |
- | * O POTENTIAl | + | < |
+ | #O pc-1 | ||
+ | 5 | ||
+ | 1 0 0 6 2 | ||
+ | | ||
+ | 347.15000000 | ||
+ | | ||
+ | | ||
+ | 6.66460000 | ||
+ | 1.06690000 | ||
+ | 1 0 0 1 1 | ||
+ | 0.30700000 | ||
+ | 1 1 1 3 1 | ||
+ | | ||
+ | 3.68380000 | ||
+ | 0.99234000 | ||
+ | 1 1 1 1 1 | ||
+ | 0.24487000 | ||
+ | 1 2 2 1 1 | ||
+ | 1.00000000 | ||
+ | |||
+ | </ | ||
+ | |||
+ | * O potential | ||
+ | < | ||
+ | #O ALLELECTRON ALL | ||
+ | 4 4 0 | ||
+ | | ||
+ | </ | ||
* O2 coordinates | * O2 coordinates | ||
+ | < | ||
+ | O | ||
+ | O | ||
+ | </ | ||
* CO2 coordinates | * CO2 coordinates | ||
- | | + | < |
+ | C | ||
+ | O | ||
+ | O | ||
+ | </ | ||
+ | | ||
+ | < | ||
+ | O | ||
+ | H | ||
+ | H | ||
+ | </ | ||
exercises/2014_ethz_mmm/reaction_energy.1395844864.txt.gz · Last modified: 2020/08/21 10:14 (external edit)