LCPQ/qp2
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Code Releases Activity
qp2/data/basis
History
Anthony Scemama 46e3faed3c
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
allow no basis set
2023-05-10 15:05:18 +02:00
..
2zapa-nr
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
2zapa-nr-cv
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
3-21g
Documentation in configure
2020-02-04 19:04:36 +01:00
3zapa-nr
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
3zapa-nr-cv
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
4-31g
Documentation in configure
2020-02-04 19:04:36 +01:00
4zapa-nr
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
4zapa-nr-cv
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
5zapa-nr
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
5zapa-nr-cv
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
6-31++g
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31++g_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31++g_star_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31+g
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31+g_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31g
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31g_3df_3pd
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31g_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-31g_star_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311++g_2d_2p
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311++g_3df_3pd
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311++g_star_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311+g_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311g
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311g_2df_2pd
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311G_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6-311G_star_star
Documentation in configure
2020-02-04 19:04:36 +01:00
6zapa-nr
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
7zapa-nr
Added ZaPa-NR basis sets
2020-06-05 17:04:01 +02:00
00_README.rst
Merge branch 'master' into features_emsl
2020-02-12 14:01:42 -06:00
ano2_ames
Documentation in configure
2020-02-04 19:04:36 +01:00
ano_ames
Documentation in configure
2020-02-04 19:04:36 +01:00
ano-pvdz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
ano-pvqz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
ano-pvtz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
ano-rcc
Documentation in configure
2020-02-04 19:04:36 +01:00
apr-cc-pv_q+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-ano-pvdz_roos
Initial commit
2019-01-25 11:39:31 +01:00
aug-ano-pvtz_roos
Initial commit
2019-01-25 11:39:31 +01:00
aug-cc-pcv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pcv5z_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
aug-cc-pcvdz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pcvdz_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
aug-cc-pcvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pcvqz_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
aug-cc-pcvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pcvtz_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
aug-cc-pv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pv5z_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
aug-cc-pv5z_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
aug-cc-pv6z
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pvdz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pvdz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
aug-cc-pvdz_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
aug-cc-pvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pvqz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
aug-cc-pvqz_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
aug-cc-pvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pvtz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
aug-cc-pvtz_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
aug-cc-pwcv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pwcvdz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pwcvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
aug-cc-pwcvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pcv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pcv5z_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
cc-pcvdz
Added copper to cc-pcvdz
2023-02-06 13:49:10 +01:00
cc-pcvdz_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
cc-pcvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pcvqz_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
cc-pcvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pcvtz_ecp_ccecp
Added hydrogen in ccECP
2020-05-11 10:21:01 +02:00
cc-pv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pv5z_ecp_bfd
Added copper to cc-pcvdz
2023-02-06 13:49:10 +01:00
cc-pv5z_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
cc-pv6z
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pv8z
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pv9z
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pvdz
Added basis module for easy export
2021-05-21 18:26:50 +02:00
cc-pvdz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
cc-pvdz_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
cc-pvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pvqz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
cc-pvqz_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
cc-pvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pvtz_ecp_bfd
Initial commit
2019-01-25 11:39:31 +01:00
cc-pvtz_ecp_ccecp
Added missing atoms to ccECP basis
2020-05-11 11:26:42 +02:00
cc-pwcv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pwcvdz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pwcvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
cc-pwcvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
chipman-dzp
Initial commit
2019-01-25 11:39:31 +01:00
chipman-dzp+diffuse
Initial commit
2019-01-25 11:39:31 +01:00
d-aug-cc-pv5z
Documentation in configure
2020-02-04 19:04:36 +01:00
d-aug-cc-pv6z
Documentation in configure
2020-02-04 19:04:36 +01:00
d-aug-cc-pvdz
Documentation in configure
2020-02-04 19:04:36 +01:00
d-aug-cc-pvqz
Documentation in configure
2020-02-04 19:04:36 +01:00
d-aug-cc-pvtz
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-qzvp
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-qzvpd
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-qzvpp
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-qzvppd
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-sv_p
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-svp
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-svpd
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-tzvp
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-tzvpd
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-tzvpp
Documentation in configure
2020-02-04 19:04:36 +01:00
def2-tzvppd
Documentation in configure
2020-02-04 19:04:36 +01:00
install.py
Documentation in configure
2020-02-04 19:04:36 +01:00
jul-cc-pv_d+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
jul-cc-pv_q+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
jul-cc-pv_t+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
jun-cc-pv_d+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
jun-cc-pv_q+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
jun-cc-pv_t+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
lanl08
Documentation in configure
2020-02-04 19:04:36 +01:00
lanl08+
Documentation in configure
2020-02-04 19:04:36 +01:00
lanl08d
Documentation in configure
2020-02-04 19:04:36 +01:00
lanl08f
Documentation in configure
2020-02-04 19:04:36 +01:00
m6-31g
Documentation in configure
2020-02-04 19:04:36 +01:00
may-cc-pv_q+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
may-cc-pv_t+d_z
Documentation in configure
2020-02-04 19:04:36 +01:00
midi_bang
Documentation in configure
2020-02-04 19:04:36 +01:00
midi_huzinaga
Documentation in configure
2020-02-04 19:04:36 +01:00
mini
Documentation in configure
2020-02-04 19:04:36 +01:00
none
allow no basis set
2023-05-10 15:05:18 +02:00
pv6z
Documentation in configure
2020-02-04 19:04:36 +01:00
pv7z
Documentation in configure
2020-02-04 19:04:36 +01:00
pvdz_ahlrichs
Documentation in configure
2020-02-04 19:04:36 +01:00
sto-2g
Documentation in configure
2020-02-04 19:04:36 +01:00
sto-3g
Documentation in configure
2020-02-04 19:04:36 +01:00
sto-3g_star
Documentation in configure
2020-02-04 19:04:36 +01:00
sto-4g
Documentation in configure
2020-02-04 19:04:36 +01:00
sto-5g
Documentation in configure
2020-02-04 19:04:36 +01:00
sto-6g
Documentation in configure
2020-02-04 19:04:36 +01:00