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exercises:2014_ethz_mmm:basis_sets

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 exercises:2014_ethz_mmm:basis_sets [2014/03/27 16:18]sclelia [1.Step] exercises:2014_ethz_mmm:basis_sets [2014/10/15 12:37] (current)oschuett exercise:basis_sets renamed to exercise:2014_ethz_mmm:basis_sets Both sides previous revision Previous revision 2014/10/15 12:37 oschuett exercise:basis_sets renamed to exercise:2014_ethz_mmm:basis_sets2014/04/02 15:22 oschuett [Basis Sets] 2014/03/31 13:49 oschuett 2014/03/28 14:57 oschuett [1.Step] 2014/03/28 14:56 oschuett [Basis Sets] 2014/03/27 16:24 sclelia 2014/03/27 16:18 sclelia [1.Step] 2014/03/27 13:26 oschuett replace formular picture with latex version2014/03/26 15:25 sclelia [Part III: Questions] 2014/03/26 15:00 sclelia [1.Step] 2014/03/26 14:32 sclelia [2.Step] 2014/03/26 14:31 sclelia 2014/03/25 16:53 sclelia 2014/03/25 16:19 sclelia [Part II: Estimate the binding energy of H2] 2014/03/25 16:02 sclelia 2014/03/25 16:00 sclelia 2014/03/25 15:46 sclelia 2014/03/25 15:43 sclelia 2014/03/25 14:56 sclelia 2014/03/25 13:13 sclelia 2014/03/25 13:02 sclelia 2014/03/25 12:42 sclelia created Next revision Previous revision 2014/10/15 12:37 oschuett exercise:basis_sets renamed to exercise:2014_ethz_mmm:basis_sets2014/04/02 15:22 oschuett [Basis Sets] 2014/03/31 13:49 oschuett 2014/03/28 14:57 oschuett [1.Step] 2014/03/28 14:56 oschuett [Basis Sets] 2014/03/27 16:24 sclelia 2014/03/27 16:18 sclelia [1.Step] 2014/03/27 13:26 oschuett replace formular picture with latex version2014/03/26 15:25 sclelia [Part III: Questions] 2014/03/26 15:00 sclelia [1.Step] 2014/03/26 14:32 sclelia [2.Step] 2014/03/26 14:31 sclelia 2014/03/25 16:53 sclelia 2014/03/25 16:19 sclelia [Part II: Estimate the binding energy of H2] 2014/03/25 16:02 sclelia 2014/03/25 16:00 sclelia 2014/03/25 15:46 sclelia 2014/03/25 15:43 sclelia 2014/03/25 14:56 sclelia 2014/03/25 13:13 sclelia 2014/03/25 13:02 sclelia 2014/03/25 12:42 sclelia created Line 3: Line 3: In this exericse you will compare different basis sets and use them for computing the binding energy of an H2 molecule. In this exericse you will compare different basis sets and use them for computing the binding energy of an H2 molecule. - The cp2k basis set format is the following: + The cp2k basis set format is described in detail [[:basis_sets|here]]. - + - <​code>​ + - + - Nsets + - n1 lmin lmax Nexp Ncontr + - exp1 contr1 contr2 contr3 ​... + - exp2 contr4 contr5 contr6 ... + - Nexp.... + - n2 lmin lmax Nexp Ncontr + - exp1 contr1 contr2 contr3 ... + - exp2 contr4 contr5 contr6 ... + - Nexp.... + - ... + - ​ + - \\ + - Nsets = number of sets.  \\ + - n1,n2... = main quantum number (but it gets ignored by the program!) \\ + - lmin = min //l// (angular quantum number) of the set ( s = 0 ; p = 1 ; d = 2 ...) \\ + - lmax = max //l// (angular quantum number) of the set ( s = 0 ; p = 1 ; d = 2 ...) \\ + - Nexp = number of exponents of the set \\ + - Ncontr = number of contaction coefficients per angular quantum number \\ + - + - As an example: + - + - <​code>​ + - 2                 2 Sets + - 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 + - 1 1 1 1 1         Set 2: lmin=1 ; lmax=1 (→ p functions!) ; 1 exponenet ; 1 contraction + - 0.6 1           ​exponent1 of set 2 ;  contraction + - ​ + ===== Part I: Different basis sets for H and H2 ===== ===== Part I: Different basis sets for H and H2 ===== Line 94: Line 62: &​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 Line 125: Line 93: <​code>​ <​code>​ H 0 0 0 H 0 0 0 - H 0.8 0 0 + H 0.75 0 0