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exercise:basis_sets [2014/03/26 14:32] – [2.Step] scleliaexercise:basis_sets [2014/03/28 14:57] – [1.Step] oschuett
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       1 0 0 1 1         Set 1: lmin=0 ; lmax=0 (→ s functions!) ; 1 exponent ; 1 contraction       1 0 0 1 1         Set 1: lmin=0 ; lmax=0 (→ s functions!) ; 1 exponent ; 1 contraction
         0.35 1          exponent1 of  set 1 ; contraction          0.35 1          exponent1 of  set 1 ; contraction 
-      1 1 1 1 1         Set 2: lmin=1 ; lmax=1 (→ p functions!) ; 1 exponenet ; 1 contraction+      1 1 1 1 1         Set 2: lmin=1 ; lmax=1 (→ p functions!) ; 1 exponent ; 1 contraction
         0.6 1           exponent1 of set 2 ;  contraction         0.6 1           exponent1 of set 2 ;  contraction
 </code> </code>
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     &POISSON                               ! Solver requested for non periodic calculations       &POISSON                               ! Solver requested for non periodic calculations  
       PERIODIC NONE                               PERIODIC NONE                        
-      PSOLVER  MT                          ! Type of solver+      PSOLVER  WAVELET                     ! Type of solver
     &END POISSON     &END POISSON
     &QS                                    ! Parameters needed to set up the Quickstep framework     &QS                                    ! Parameters needed to set up the Quickstep framework
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   &SUBSYS   &SUBSYS
 +    &TOPOLOGY                              ! Section used to center the molecule in the simulation box. Useful for big molecules 
 +      &CENTER_COORDINATES                  
 +      &END
 +    &END
     &CELL     &CELL
       ABC 10.0 10.0 10.0       ABC 10.0 10.0 10.0
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      &END      &END
      POTENTIAL ALL                         ! Specifes that the potential is for all electron calculations.      POTENTIAL ALL                         ! Specifes that the potential is for all electron calculations.
-     &POTENTIAL                            ! Usual all eletcron potential for H +     &POTENTIAL                            ! Usual all electron potential for H 
      1    0    0      1    0    0
      0.20000000    0      0.20000000    0
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 <code> <code>
 H 0 0 0      H 0 0 0     
-H 0.8 0 0   +H 0.75 0 0   
 </code> </code>
  
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 Binding energy: \\  Binding energy: \\ 
-{{ :exercise:ppp.jpg?300 |}} 
  
 +\[ \sum E_\text{products} -  \sum E_\text{rectants} = E(H_2) - 2 \cdot E(H) \]
  
 <note important> The binding energy value is significant only if the same basis is used for both reactants and products. </note> <note important> The binding energy value is significant only if the same basis is used for both reactants and products. </note>
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 ===== Part III: Questions ===== ===== Part III: Questions =====
  
-1.1- Report two self-made basis sets and the corresponding H energy.  +- What is the effect of:\\
- +
-1.2- What is the effect of:\\+
   * increasing/decreasing the value of the exponents for the given basis?   * increasing/decreasing the value of the exponents for the given basis?
   * adding sets with p,d symmetry to the basis? You have the same effect in H and H2?   * adding sets with p,d symmetry to the basis? You have the same effect in H and H2?
exercises/2014_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1