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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-25 20:27:49 +02:00
QuantumPackage/data/basis
2023-09-25 14:17:00 +02:00
..
2zapa-nr Added ZaPa-NR basis sets 2020-06-05 17:04:01 +02:00
2zapa-nr-cv
3-21g
3zapa-nr
3zapa-nr-cv
4-31g
4zapa-nr
4zapa-nr-cv
5zapa-nr Added ZaPa-NR basis sets 2020-06-05 17:04:01 +02:00
5zapa-nr-cv
6-31++g
6-31++g_star
6-31++g_star_star
6-31+g
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
6-31g_star Documentation in configure 2020-02-04 19:04:36 +01:00
6-31g_star_star
6-311++g_2d_2p
6-311++g_3df_3pd
6-311++g_star_star
6-311+g_star
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
6zapa-nr
7zapa-nr
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
ano-pvdz_ecp_bfd
ano-pvqz_ecp_bfd
ano-pvtz_ecp_bfd
ano-rcc
apr-cc-pv_q+d_z
aug-ano-pvdz_roos
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
aug-cc-pcvqz
aug-cc-pcvqz_ecp_ccecp
aug-cc-pcvtz
aug-cc-pcvtz_ecp_ccecp
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
aug-cc-pv6z Documentation in configure 2020-02-04 19:04:36 +01:00
aug-cc-pvdz
aug-cc-pvdz_ecp_bfd Initial commit 2019-01-25 11:39:31 +01:00
aug-cc-pvdz_ecp_ccecp
aug-cc-pvqz
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
aug-cc-pvtz_ecp_bfd Initial commit 2019-01-25 11:39:31 +01:00
aug-cc-pvtz_ecp_ccecp
aug-cc-pwcv5z
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
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
cc-pcvqz Documentation in configure 2020-02-04 19:04:36 +01:00
cc-pcvqz_ecp_ccecp
cc-pcvtz Documentation in configure 2020-02-04 19:04:36 +01:00
cc-pcvtz_ecp_ccecp
cc-pv5z
cc-pv5z_ecp_bfd Fix 5z_bfd basis 2023-09-25 14:17:00 +02:00
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
cc-pvdz
cc-pvdz_ecp_bfd Initial commit 2019-01-25 11:39:31 +01:00
cc-pvdz_ecp_ccecp
cc-pvqz Documentation in configure 2020-02-04 19:04:36 +01:00
cc-pvqz_ecp_bfd
cc-pvqz_ecp_ccecp
cc-pvtz Documentation in configure 2020-02-04 19:04:36 +01:00
cc-pvtz_ecp_bfd
cc-pvtz_ecp_ccecp
cc-pwcv5z
cc-pwcvdz Documentation in configure 2020-02-04 19:04:36 +01:00
cc-pwcvqz
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
d-aug-cc-pv5z
d-aug-cc-pv6z
d-aug-cc-pvdz
d-aug-cc-pvqz Documentation in configure 2020-02-04 19:04:36 +01:00
d-aug-cc-pvtz
def2-qzvp Documentation in configure 2020-02-04 19:04:36 +01:00
def2-qzvpd
def2-qzvpp Documentation in configure 2020-02-04 19:04:36 +01:00
def2-qzvppd
def2-sv_p Documentation in configure 2020-02-04 19:04:36 +01:00
def2-svp
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
def2-tzvpp
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
jul-cc-pv_q+d_z
jul-cc-pv_t+d_z
jun-cc-pv_d+d_z
jun-cc-pv_q+d_z
jun-cc-pv_t+d_z Documentation in configure 2020-02-04 19:04:36 +01:00
lanl08
lanl08+
lanl08d
lanl08f
m6-31g
may-cc-pv_q+d_z
may-cc-pv_t+d_z
midi_bang
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
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
sto-6g