Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file was 2e7888, checked in by Frederik Heber <frederik.heber@…>, 2 days ago |
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Adds computed bond table.
- The bond table is complete for all elements up to Calcium with
exception of the noble gases.
- Bromium included because it's needed for Fragmentation test
cases.
- NOTE: bondtable needs to include all elements consecutively
without gaps. Hence, added a log of "-1" where no bond length
is known.
- calculated at theory level CLHF, STO-3G basis set, excluding
noble gases up until element "Br".
- adds README.me to explain how they have been created.
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Property mode
set to
100644
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File size:
744 bytes
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| [2e7888] | 1 | # Bond tables
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| 2 |
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| 3 | The bond tables in this folder have been created with the helper script
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| 4 | in utils/Python.
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| 5 |
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| 6 | ## Howto use the scripts
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| 7 |
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| 8 | Make and make install from the source code. Then go to a folder wherein
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| 9 | we may place the temporary files (BondFragment*, <prefix>, and computation/).
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| 10 |
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| 11 | Then, with a working kubernetes deployment of JobMarket at <server> and
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| 12 | <port> call:
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| 13 | ```
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| 14 | ./generate_bondtable.sh -H <server> -p <port> -o bondtable_CLHF_6-31G.dat -b "6-31G"
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| 15 | ```
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| 16 | Choose a different bond table file name.
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| 17 |
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| 18 | NOTE: Best practice is to encode parameters such as theory and basis set into
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| 19 | the filename for later reference.
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| 20 |
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| 21 | ## Present tables
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| 22 |
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| 23 | The default **bondtable.dat** uses Closed-Shell Hartree-Fock at the theory
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| 24 | level and 6-31G at the basis set.
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| 25 |
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