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Added cc-pVDZ basis set and periodic table data

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Anthony Scemama 2014-08-13 15:50:32 +02:00
parent 942b9339c6
commit 7c8a66c6e9
3 changed files with 3529 additions and 0 deletions
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3370
data/basis/cc-pVDZ Normal file
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1 H Hydrogen
2 He Helium
3 Li Lithium
4 Be Beryllium
5 B Boron
6 C Carbon
7 N Nitrogen
8 O Oxygen
9 F Fluorine
10 Ne Neon
11 Na Sodium
12 Mg Magnesium
13 Al Aluminum
14 Si Silicon
15 P Phosphorus
16 S Sulfur
17 Cl Chlorine
18 Ar Argon
19 K Potassium
20 Ca Calcium
21 Sc Scandium
22 Ti Titanium
23 V Vanadium
24 Cr Chromium
25 Mn Manganese
26 Fe Iron
27 Co Cobalt
28 Ni Nickel
29 Cu Copper
30 Zn Zinc
31 Ga Gallium
32 Ge Germanium
33 As Arsenic
34 Se Selenium
35 Br Bromine
36 Kr Krypton

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type t =
|H |He
|Li|Be |B |C |N |O |F |Ne
|Na|Mg |Al|Si|P |S |Cl|Ar
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
;;
let of_string = function
| "H" | "Hydrogen" -> H
| "He" | "Helium" -> He
| "Li" | "Lithium" -> Li
| "Be" | "Beryllium" -> Be
| "B" | "Boron" -> B
| "C" | "Carbon" -> C
| "N" | "Nitrogen" -> N
| "O" | "Oxygen" -> O
| "F" | "Fluorine" -> F
| "Ne" | "Neon" -> Ne
| "Na" | "Sodium" -> Na
| "Mg" | "Magnesium" -> Mg
| "Al" | "Aluminum" -> Al
| "Si" | "Silicon" -> Si
| "P" | "Phosphorus" -> P
| "S" | "Sulfur" -> S
| "Cl" | "Chlorine" -> Cl
| "Ar" | "Argon" -> Ar
| "K" | "Potassium" -> K
| "Ca" | "Calcium" -> Ca
| "Sc" | "Scandium" -> Sc
| "Ti" | "Titanium" -> Ti
| "V" | "Vanadium" -> V
| "Cr" | "Chromium" -> Cr
| "Mn" | "Manganese" -> Mn
| "Fe" | "Iron" -> Fe
| "Co" | "Cobalt" -> Co
| "Ni" | "Nickel" -> Ni
| "Cu" | "Copper" -> Cu
| "Zn" | "Zinc" -> Zn
| "Ga" | "Gallium" -> Ga
| "Ge" | "Germanium" -> Ge
| "As" | "Arsenic" -> As
| "Se" | "Selenium" -> Se
| "Br" | "Bromine" -> Br
| "Kr" | "Krypton" -> Kr
;;
let to_string = function
| H -> "H"
| He -> "He"
| Li -> "Li"
| Be -> "Be"
| B -> "B"
| C -> "C"
| N -> "N"
| O -> "O"
| F -> "F"
| Ne -> "Ne"
| Na -> "Na"
| Mg -> "Mg"
| Al -> "Al"
| Si -> "Si"
| P -> "P"
| S -> "S"
| Cl -> "Cl"
| Ar -> "Ar"
| K -> "K"
| Ca -> "Ca"
| Sc -> "Sc"
| Ti -> "Ti"
| V -> "V"
| Cr -> "Cr"
| Mn -> "Mn"
| Fe -> "Fe"
| Co -> "Co"
| Ni -> "Ni"
| Cu -> "Cu"
| Zn -> "Zn"
| Ga -> "Ga"
| Ge -> "Ge"
| As -> "As"
| Se -> "Se"
| Br -> "Br"
| Kr -> "Kr"
;;
let to_long_string = function
| H -> "Hydrogen"
| He -> "Helium"
| Li -> "Lithium"
| Be -> "Beryllium"
| B -> "Boron"
| C -> "Carbon"
| N -> "Nitrogen"
| O -> "Oxygen"
| F -> "Fluorine"
| Ne -> "Neon"
| Na -> "Sodium"
| Mg -> "Magnesium"
| Al -> "Aluminum"
| Si -> "Silicon"
| P -> "Phosphorus"
| S -> "Sulfur"
| Cl -> "Chlorine"
| Ar -> "Argon"
| K -> "Potassium"
| Ca -> "Calcium"
| Sc -> "Scandium"
| Ti -> "Titanium"
| V -> "Vanadium"
| Cr -> "Chromium"
| Mn -> "Manganese"
| Fe -> "Iron"
| Co -> "Cobalt"
| Ni -> "Nickel"
| Cu -> "Copper"
| Zn -> "Zinc"
| Ga -> "Gallium"
| Ge -> "Germanium"
| As -> "Arsenic"
| Se -> "Selenium"
| Br -> "Bromine"
| Kr -> "Krypton"
;;