From 7c8a66c6e9a3d99476642d63232ee0a3020ce6ac Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 13 Aug 2014 15:50:32 +0200 Subject: [PATCH] Added cc-pVDZ basis set and periodic table data --- data/basis/cc-pVDZ | 3370 +++++++++++++++++++++++++++++++++++++++++++ data/periodic-table | 36 + ocaml/elements.ml | 123 ++ 3 files changed, 3529 insertions(+) create mode 100644 data/basis/cc-pVDZ create mode 100644 data/periodic-table create mode 100644 ocaml/elements.ml diff --git a/data/basis/cc-pVDZ b/data/basis/cc-pVDZ new file mode 100644 index 00000000..4f41ee27 --- /dev/null +++ b/data/basis/cc-pVDZ @@ -0,0 +1,3370 @@ +H +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 +S 1 + 1 0.1220000 1.0000000 +P 1 + 1 0.7270000 1.0000000 + +He +S 3 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 +S 1 + 1 0.2976000 1.0000000 +P 1 + 1 1.2750000 1.0000000 + +Li +S 8 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 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9.5073000 -0.0876057 + 8 4.0830550 -0.2440586 + 9 1.7504460 -0.0295007 + 10 0.5291900 0.6012295 +P 1 + 1 0.1643690 1.0000000 +D 5 + 1 115.5253200 0.0219557 + 2 33.4652460 0.1321620 + 3 11.8304590 0.3633484 + 4 4.3397710 0.4929582 + 5 1.5075240 0.2667560 +D 1 + 1 0.5030000 1.0000000 + diff --git a/data/periodic-table b/data/periodic-table new file mode 100644 index 00000000..10e44b80 --- /dev/null +++ b/data/periodic-table @@ -0,0 +1,36 @@ + 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 diff --git a/ocaml/elements.ml b/ocaml/elements.ml new file mode 100644 index 00000000..1c5448b8 --- /dev/null +++ b/ocaml/elements.ml @@ -0,0 +1,123 @@ +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" +;;