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grimme-lab / mctc-lib

Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
15 stars 17 forks source link

Support atomic number in xyz format instead of symbols #3

Closed awvwgk closed 3 years ago

awvwgk commented 3 years ago

Support non-standard xyz input with atomic numbers instead of element symbols.

Example

  24

 6         -3.2624567556       -1.0740397867       -0.0000043734
 7         -2.2754344008       -0.0292896574        0.0000359020
 6         -0.9120851382       -0.2075386125       -0.0004880509
 6         -0.3749333299        1.0720554184       -0.0001564184
 7         -1.3570794708        1.9998111614        0.0003858762
 6         -2.4726070186        1.3013159995        0.0005402177
 1         -3.4474896946        1.7467507266        0.0010080843
 7          0.9669701935        1.2880523079       -0.0003374012
 6          1.8275740716        0.2107859932       -0.0000027214
 8          3.0306801280        0.3524772071        0.0002192165
 7          1.2570001166       -1.0570195560       -0.0000714961
 6         -0.0994181855       -1.3854842224       -0.0003307823
 8         -0.4879332634       -2.5400052828       -0.0002686844
 6          2.2118766147       -2.1535108670        0.0005997875
 1          1.6458936552       -3.0819689593        0.0002644601
 1          2.8452151680       -2.0921377814       -0.8838098923
 1          2.8439724684       -2.0920881626        0.8858951171
 6          1.4878336345        2.6373781425       -0.0003075130
 1          1.1373305002        3.1659703185       -0.8863920642
 1          1.1383298601        3.1656042978        0.8863960393
 1          2.5739975007        2.5744621695       -0.0008973695
 1         -3.8918239831       -1.0020514766       -0.8884978421
 1         -3.8928014413       -1.0010907638        0.8876971655
 1         -2.7437217829       -2.0316581902        0.0007283419