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add an example for GAMESS format

This commit is contained in:
q-posev 2021-10-18 16:53:17 +02:00
parent 8b463dbc54
commit 6ab65d2432

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@ -175,7 +175,60 @@ The latter causes issues when written before ~ang_mom~ in the TREXIO file.
#+end_src
:END:
** Example
For example, consider H_2 molecule with the following
[[https://pseudopotentiallibrary.org/recipes/H/ccECP/H.ccECP.gamess][effective core potential]]
(in GAMESS input format for the H atom):
#+BEGIN_EXAMPLE
H-ccECP GEN 0 1
3
1.00000000000000 1 21.24359508259891
21.24359508259891 3 21.24359508259891
-10.85192405303825 2 21.77696655044365
1
0.00000000000000 2 1.000000000000000
#+END_EXAMPLE
In TREXIO representation this would be:
#+BEGIN_EXAMPLE
ecp_num = 8
# max angular momentum per atom
ecp_max_ang_mom = [ 1, 1 ]
# number of core electrons to remove per atom
ecp_zcore = [ 0, 0 ]
# first 4 ECP elements correspond to the first H atom, same for the second H atom
ecp_nucleus = [
0, 0, 0, 0,
1, 1, 1, 1
]
# 3 first ECP elements correspond to l=1 of the first H atom, then 1 ECP for l=0; same for the second H atom
ecp_ang_mom = [
1, 1, 1, 0,
1, 1, 1, 0
]
# flat arrays with ECP quantities that can be parsed based on the aforementioned ecp_ang_mom and ecp_nucleus
ecp_coefficient = [
1.00000000000000, 21.24359508259891, -10.85192405303825, 0.00000000000000,
1.00000000000000, 21.24359508259891, -10.85192405303825, 0.00000000000000
]
ecp_exponent = [
21.24359508259891, 21.24359508259891, 21.77696655044365, 1.000000000000000,
21.24359508259891, 21.24359508259891, 21.77696655044365, 1.000000000000000
]
ecp_power = [
-1, 1, 0, 0,
-1, 1, 0, 0
]
#+END_EXAMPLE
* Basis set (basis group)