exercises:2014_ethz_mmm:basis_sets
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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercise:basis_sets [2014/03/25 16:02] – sclelia | exercise:basis_sets [2014/03/28 14:56] – [Basis Sets] 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 1 1 1 1 Set 2: lmin=1 ; lmax=1 (→ p functions!) ; 1 exponent |
0.6 1 | 0.6 1 | ||
</ | </ | ||
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==== 1.Step ==== | ==== 1.Step ==== | ||
- | Save the following input file. Comment lines are marked with ! | + | Run a calculation with the following input file. Comment lines are marked with ! |
<code - mybasis.inp > | <code - mybasis.inp > | ||
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| | ||
&DFT | &DFT | ||
- | LSD ! Requests a spin-polarized calculation for an odd number of electrons | + | LSD ! Requests a spin-polarized calculation for non paired |
MULTIPLICITY 2 ! Multiplicity = 2S+1 (S= total spin momentum) | MULTIPLICITY 2 ! Multiplicity = 2S+1 (S= total spin momentum) | ||
& | & | ||
PERIODIC NONE | PERIODIC NONE | ||
- | PSOLVER | + | PSOLVER |
&END POISSON | &END POISSON | ||
& | & | ||
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| | ||
&SUBSYS | &SUBSYS | ||
+ | & | ||
+ | & | ||
+ | &END | ||
+ | &END | ||
&CELL | &CELL | ||
ABC 10.0 10.0 10.0 | ABC 10.0 10.0 10.0 | ||
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< | < | ||
H 0 0 0 | H 0 0 0 | ||
- | H 0.8 0 0 | + | H 0.75 0 0 |
</ | </ | ||
- | <note important> | + | <note important> |
===== Part II: Estimate the binding energy of H2 ===== | ===== Part II: Estimate the binding energy of H2 ===== | ||
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Binding energy: \\ | Binding energy: \\ | ||
- | ΣE prducts | + | \[ \sum E_\text{products} |
<note important> | <note important> | ||
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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/ | * increasing/ | ||
* 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