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exercise:reaction_energy [2014/03/26 16:09] – [1.Step] scleliaexercises: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 combustion reaction: +In this exercise, you will calculate the reaction energy for the methane combustion reaction: 
-{{ :exercise:f1.jpg?300 |}}+\[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \]
  
 Reaction energy: Reaction energy:
-{{ :exercise:f2.jpg?500 |}}+\[ \sum E_\text{products} -  \sum E_\text{rectants} = \left (2\cdot E_{H_2O} + E_{CO_2} \right) - \left(E_{CH_4} + 2\cdot E_{O_2}\right) \] 
  
 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 |
 }} }}
  
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 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 >
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     &CELL     &CELL
       ABC 10 10 10       ABC 10 10 10
-      PERIODIC NONE              ! Non periodic calculations. That's why the POISSON scetion is needed +      PERIODIC NONE              ! Non periodic calculations. That's why the POISSON section is needed 
     &END CELL     &END CELL
     &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules     &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
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     &END     &END
     &COORD     &COORD
-  C         4.6414969465        5.0576879433        5.2075902005 +  C         4.6425962273        5.0574874650        5.2069537560 
-  H         5.7263421386        5.0558104050        5.2197748928 +  H         5.7240587065        5.0555482951        5.2189766147 
-  H         4.2744339544        5.8800375923        5.8126235210 +  H         4.2766068912        5.8773176685        5.8100567767 
-  H         4.2736746116        4.1199444311        5.6105804526 +  H         4.2759350196        4.1226994019        5.6087492584 
-  H         4.2915107811        5.1749620265        4.1873892098+  H         4.2938562590        5.1744089096        4.1899119266
     &END COORD     &END COORD
     &KIND H                                      ! potential and basis for H      &KIND H                                      ! potential and basis for H 
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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>+<note tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </note>
 <note important>Remember that the O2 ground state is a triplet state, with non paired electrons. <note important>Remember that the O2 ground state is a triplet state, with non paired electrons.
  MULTIPLICITY=2S+1=3. </note>  MULTIPLICITY=2S+1=3. </note>
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 </code> </code>
  
-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
 <code> <code>
-#O  pc-2 +#O  pc-1 
-  9 +  5 
-  1  0  0  8  2 +  1  0  0  6  2 
-      14782.00000000          0.00053519          0.00000000 +       2306.70000000          0.00539400          0.00000000 
-       2217.30000000          0.00413750         -0.00000193 +        347.15000000          0.04024800         -0.00031692 
-        504.74000000          0.02124500         -0.00005796 +         78.89000000          0.17921000         -0.00259440 
-        142.87000000          0.08245300         -0.00079494 +         21.87600000          0.45978000         -0.03624100 
-         46.30000000          0.23671000         -0.00731250 +          6.66460000          0.45234000         -0.08779000 
-         16.33700000          0.44039000         -0.04057400 +          1.06690000          0.00000000          0.53320000
-          5.98280000          0.36465000         -0.09159400 +
-          1.67180000          0.00000000          0.20940000+
   1  0  0  1  1   1  0  0  1  1
-          0.64662000          1.00000000 +          0.30700000          1.00000000 
-  1  0  0  1  1 +  1  1  1  3  1 
-          0.21669000          1.00000000 +         17.02200000          0.04891900 
-  1  1  1  4  1 +          3.68380000          0.24962000 
-         60.42400000          0.00689490 +          0.99234000          0.51347000
-         13.93500000          0.04900500 +
-          4.15310000          0.18255000 +
-          1.41580000          0.37633000+
   1  1  1  1  1   1  1  1  1  1
-          0.47549000          1.00000000 +          0.24487000          1.00000000
-  1  1  1  1  1 +
-          0.14529000          1.00000000 +
-  1  2  2  1  1 +
-          2.20000000          1.00000000+
   1  2  2  1  1   1  2  2  1  1
-          0.65000000          1.00000000 +          1.00000000          1.00000000
-  1  3  3  1  1 +
-          1.10000000          1.00000000+
  
 </code> </code>
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   * O2 coordinates   * O2 coordinates
-<code> +<code>   
-  O         4.4705353672        4.7577727756        4.9999951398 +O         4.4720538104        4.7584649515        4.9999999998 
-  O         5.5294646329        5.2422272244        5.0000048599+O         5.5279461896        5.2415350485        4.9999999995
 </code> </code>
   * CO2 coordinates   * CO2 coordinates
 +<code>  
 +  C         4.9999776408        4.9999662056        4.9999894728
 +  O         5.6486993295        5.9339540261        5.0004691016
 +  O         4.3512530072        4.0659797648        4.9995464311
 +</code>
   * H2O coordinates   * H2O coordinates
 +<code>  
 +  O         4.6926974603        4.7525411835        4.6307067609
 +  H         5.6350172910        4.8022721035        4.7052454388
 +  H         4.3528571397        5.2445222023        5.3644975249
 +</code>
  
exercises/2014_ethz_mmm/reaction_energy.1395850198.txt.gz · Last modified: 2020/08/21 10:14 (external edit)