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exercises:2015_ethz_mmm:reaction_energy [2015/04/16 14:46] – [Appendix] oschuettexercises:2015_ethz_mmm:reaction_energy [2015/04/16 16:07] – oschuett
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 <code - CH4.inp > <code - CH4.inp >
- 
 &GLOBAL &GLOBAL
   PROJECT CH4   PROJECT CH4
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   &END SUBSYS   &END SUBSYS
 &END FORCE_EVAL &END FORCE_EVAL
- 
- 
 </code> </code>
  
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 <code> <code>
- +  **** **** ******  **  PROGRAM STARTED AT               
- **** **** ******  **  PROGRAM STARTED AT               +
  ***** ** ***  *** **   PROGRAM STARTED ON                     ***** ** ***  *** **   PROGRAM STARTED ON                   
  **    ****   ******    PROGRAM STARTED BY                                 **    ****   ******    PROGRAM STARTED BY                               
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  **    ****   ******    PROGRAM RAN BY                                    **    ****   ******    PROGRAM RAN BY                                  
  ***** **    ** ** **   PROGRAM PROCESS ID                                   ***** **    ** ** **   PROGRAM PROCESS ID                                 
-  **** **  *******  **  PROGRAM STOPPED IN            +  **** **  *******  **  PROGRAM STOPPED IN
- +
- +
 </code> </code>
  
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 <code> <code>
- 
   METHOD Quickstep                 METHOD Quickstep              
    &DFT                              &DFT                          
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      MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                            MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                      
   ...   ...
-   
 </code> </code>
  
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 ===== Questions ===== ===== Questions =====
-  * Report the total energy for all the molecules, and the overall reaction energy for CH$_4$ combustion. +  - What are the total energies of O$_2$, H$_2$O, CO$_2$, and CH$_4$? 
-  * (Optional) Compute the total energy for O$_2$ singlet and the energy difference with O$_2$ triplet.+  - What is the overall reaction energy of the CH$_4$ combustion? 
 +  - **(Optional)** What is the total energy difference between the O$_2$ singlet and triplet state?
  
 ===== Appendix ===== ===== Appendix =====
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   1  2  2  1  1   1  2  2  1  1
           1.00000000          1.00000000           1.00000000          1.00000000
- 
 </code> </code>
  
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 ==== Coordinates for O$_2$ ==== ==== Coordinates for O$_2$ ====
-<code>  +<code>
 O         4.4720538104        4.7584649515        4.9999999998 O         4.4720538104        4.7584649515        4.9999999998
 O         5.5279461896        5.2415350485        4.9999999995 O         5.5279461896        5.2415350485        4.9999999995
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 ==== Coordinates for CO$_2$ ==== ==== Coordinates for CO$_2$ ====
-<code>  +<code>
   C         4.9999776408        4.9999662056        4.9999894728   C         4.9999776408        4.9999662056        4.9999894728
   O         5.6486993295        5.9339540261        5.0004691016   O         5.6486993295        5.9339540261        5.0004691016
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 ==== Coordinates for H$_2$O ==== ==== Coordinates for H$_2$O ====
-<code>  +<code>
   O         4.6926974603        4.7525411835        4.6307067609   O         4.6926974603        4.7525411835        4.6307067609
   H         5.6350172910        4.8022721035        4.7052454388   H         5.6350172910        4.8022721035        4.7052454388
exercises/2015_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1