exercises:2014_ethz_mmm:reaction_energy
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exercise:reaction_energy [2014/03/26 16:04] – 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 > | ||
&GLOBAL | &GLOBAL | ||
- | PROJECT | + | PROJECT |
RUN_TYPE ENERGY | RUN_TYPE ENERGY | ||
PRINT_LEVEL MEDIUM | PRINT_LEVEL MEDIUM | ||
Line 28: | Line 29: | ||
METHOD Quickstep | METHOD Quickstep | ||
&DFT | &DFT | ||
- | BASIS_SET_FILE_NAME EMSL_BASIS_SETS | ||
- | POTENTIAL_FILE_NAME POTENTIAL | ||
& | & | ||
PERIODIC NONE | PERIODIC NONE | ||
Line 52: | 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 59: | Line 58: | ||
&END | &END | ||
&COORD | &COORD | ||
+ | C | ||
+ | H | ||
+ | H | ||
+ | H | ||
+ | H | ||
&END COORD | &END COORD | ||
- | &KIND H | + | & |
- | POTENTIAL ALL | + | & |
- | | + | 3 |
+ | 1 0 0 3 1 | ||
+ | | ||
+ | 1.86870000 | ||
+ | 0.41821000 | ||
+ | 1 0 0 1 1 | ||
+ | 0.10610000 | ||
+ | 1 1 1 1 1 | ||
+ | 1.00000000 | ||
+ | & | ||
+ | | ||
+ | & | ||
+ | 1 | ||
+ | | ||
+ | & | ||
&END KIND | &END KIND | ||
- | &KIND C | + | & |
- | POTENTIAL ALL | + | & |
- | | + | 5 |
+ | 1 0 0 6 2 | ||
+ | | ||
+ | 188.57000000 | ||
+ | | ||
+ | | ||
+ | 3.55670000 | ||
+ | 0.54258000 | ||
+ | 1 0 0 1 1 | ||
+ | 0.16058000 | ||
+ | 1 1 1 3 1 | ||
+ | 9.14260000 | ||
+ | 1.92980000 | ||
+ | 0.52522000 | ||
+ | 1 1 1 1 1 | ||
+ | 0.13608000 | ||
+ | 1 2 2 1 1 | ||
+ | 0.80000000 | ||
+ | &END | ||
+ | | ||
+ | & | ||
+ | 4 2 0 | ||
+ | 0.34883045 | ||
+ | &END | ||
&END KIND | &END KIND | ||
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* CO2 | * CO2 | ||
* O2 TRIPLET | * O2 TRIPLET | ||
- | <note tip> Atomic coordinates for all the moelcules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </ | + | <note tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </ |
<note important> | <note important> | ||
| | ||
Line 125: | Line 165: | ||
</ | </ | ||
- | 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 ==== | ||
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O BASIS SET | O BASIS SET | ||
< | < | ||
- | #O pc-2 | + | #O pc-1 |
- | | + | |
- | 1 0 0 | + | 1 0 0 |
- | 14782.00000000 | + | 2306.70000000 |
- | | + | |
- | | + | 78.89000000 |
- | 142.87000000 | + | 21.87600000 |
- | 46.30000000 | + | |
- | 16.33700000 | + | 1.06690000 |
- | | + | |
- | 1.67180000 | + | |
1 0 0 1 1 | 1 0 0 1 1 | ||
- | 0.64662000 | + | 0.30700000 |
- | 1 | + | 1 1 1 |
- | 0.21669000 | + | 17.02200000 |
- | 1 1 1 4 1 | + | 3.68380000 |
- | 60.42400000 | + | 0.99234000 |
- | 13.93500000 | + | |
- | | + | |
- | 1.41580000 | + | |
1 1 1 1 1 | 1 1 1 1 1 | ||
- | 0.47549000 | + | 0.24487000 |
- | 1 1 1 1 1 | + | |
- | 0.14529000 | + | |
- | 1 2 2 1 1 | + | |
- | 2.20000000 | + | |
1 2 2 1 1 | 1 2 2 1 1 | ||
- | | + | 1.00000000 |
- | 1 3 3 1 1 | + | |
- | 1.10000000 | + | |
</ | </ | ||
Line 186: | Line 215: | ||
* O2 coordinates | * O2 coordinates | ||
- | < | + | < |
- | | + | O 4.4720538104 |
- | O 5.5294646329 | + | O 5.5279461896 |
</ | </ | ||
* CO2 coordinates | * CO2 coordinates | ||
+ | < | ||
+ | C | ||
+ | O | ||
+ | O | ||
+ | </ | ||
* H2O coordinates | * H2O coordinates | ||
+ | < | ||
+ | O | ||
+ | H | ||
+ | H | ||
+ | </ | ||
exercises/2014_ethz_mmm/reaction_energy.1395849851.txt.gz · Last modified: 2020/08/21 10:14 (external edit)