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exercises:2014_ethz_mmm:basis_sets

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exercise:basis_sets [2014/03/27 16:24] – 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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      &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
exercises/2014_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1