Candidate_v1.7.1
stable
v1.7.1
|
Last change
on this file was 2e7888, checked in by Frederik Heber <frederik.heber@…>, 2 days ago |
|
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.
|
-
Property mode
set to
100644
|
|
File size:
744 bytes
|
| Line | |
|---|
| 1 | # Bond tables
|
|---|
| 2 |
|
|---|
| 3 | The bond tables in this folder have been created with the helper script
|
|---|
| 4 | in utils/Python.
|
|---|
| 5 |
|
|---|
| 6 | ## Howto use the scripts
|
|---|
| 7 |
|
|---|
| 8 | Make and make install from the source code. Then go to a folder wherein
|
|---|
| 9 | we may place the temporary files (BondFragment*, <prefix>, and computation/).
|
|---|
| 10 |
|
|---|
| 11 | Then, with a working kubernetes deployment of JobMarket at <server> and
|
|---|
| 12 | <port> call:
|
|---|
| 13 | ```
|
|---|
| 14 | ./generate_bondtable.sh -H <server> -p <port> -o bondtable_CLHF_6-31G.dat -b "6-31G"
|
|---|
| 15 | ```
|
|---|
| 16 | Choose a different bond table file name.
|
|---|
| 17 |
|
|---|
| 18 | NOTE: Best practice is to encode parameters such as theory and basis set into
|
|---|
| 19 | the filename for later reference.
|
|---|
| 20 |
|
|---|
| 21 | ## Present tables
|
|---|
| 22 |
|
|---|
| 23 | The default **bondtable.dat** uses Closed-Shell Hartree-Fock at the theory
|
|---|
| 24 | level and 6-31G at the basis set.
|
|---|
| 25 |
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
