search

petermr / quantumchem

searching Open Access literature for quantum chemistry (inspiration Leonie Mueck)
Apache License 2.0
0 stars 3 forks source link

Create basis-set dictionary #1

Open petermr opened 5 years ago

petermr commented 5 years ago

Find a list of basis sets or use Wikipedia. Create dictionary using ami-dictionary

petermr commented 5 years ago

scraped Wikpedia page https://en.wikipedia.org/wiki/Basis_set_(chemistry) into /dictionary/basisset.txt

tried 

ami-dictionary create --terms "STO-3G" "STO-4G" "STO-6G" "STO-3G*" "3-21G" "3-21G*" "3-21G**" "3-21+G" "3-21++G" "3-21+G*" "3-21+G**" "4-21G" "4-31G" "6-21G" "6-31G" "6-31G*" "6-31+G*" "6-31G" "6-311G" "6-311G*" "6-311+G*" "cc-pVDZ" "cc-pVTZ" "cc-pVQZ" "cc-pV5Z" "aug-cc-pVDZ" "cc-pCVDZ" "def2-SV(P)" "def2-SVP" "def2-SVPD" "def2-TZVP" "def2-TZVPD" "def2-TZVPP" "def2-TZVPPD" "def2-QZVP" "def2-QZVPD" "def2-QZVPP" "def2-QZVPPD" --dictionary "basisset" --directory . --outformats "html,xml"

(note the quotes) . created dictionary/basisset.xml and dictionary/basisset.html But this was a mess as most of the the hits were either not chemistry or were papers about basis sets. So edited out everything except the term and the id:

<?xml version="1.0" encoding="UTF-8"?>
<dictionary title="basisset">
    <dsc>Scraped from Wikipedia page on basis sets</desc>
 <entry term="3-21++g"    id="CM.basisset.0"/>
 <entry term="3-21+g"    id="CM.basisset.1"/>
 <entry term="3-21+g*"    id="CM.basisset.2"/>
 <entry term="3-21+g**"  id="CM.basisset.3"/>
...
petermr commented 5 years ago

test basisset.xml

and I didn't get any hits :-(

Not yet sure why.