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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00
QuAcK/basis
2021-10-15 21:01:56 +02:00
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2zapa-nr clean up basis sets 2020-10-26 14:52:11 +01:00
2zapa-nr-cv clean up basis sets 2020-10-26 14:52:11 +01:00
3-21++g basis 2020-01-17 13:57:03 +01:00
3-21++g_star basis 2020-01-17 13:57:03 +01:00
3-21g clean up basis sets 2020-10-26 14:52:11 +01:00
3-21g_star basis 2020-01-17 13:57:03 +01:00
3-21gsp basis 2020-01-17 13:57:03 +01:00
3zapa-nr clean up basis sets 2020-10-26 14:52:11 +01:00
3zapa-nr-cv clean up basis sets 2020-10-26 14:52:11 +01:00
4-22gsp basis 2020-01-17 13:57:03 +01:00
4-31g clean up basis sets 2020-10-26 14:52:11 +01:00
4zapa-nr clean up basis sets 2020-10-26 14:52:11 +01:00
4zapa-nr-cv clean up basis sets 2020-10-26 14:52:11 +01:00
5zapa-nr clean up basis sets 2020-10-26 14:52:11 +01:00
5zapa-nr-cv clean up basis sets 2020-10-26 14:52:11 +01:00
5zp basis 2020-01-17 13:57:03 +01:00
6-31++g clean up basis sets 2020-10-26 14:52:11 +01:00
6-31++g_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-31++g_star_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-31+g clean up basis sets 2020-10-26 14:52:11 +01:00
6-31+g_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-31g clean up basis sets 2020-10-26 14:52:11 +01:00
6-31g_3df_3pd clean up basis sets 2020-10-26 14:52:11 +01:00
6-31g_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-31g_star_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-31g_star-Blaudeau basis 2020-01-17 13:57:03 +01:00
6-31g-Blaudeau basis 2020-01-17 13:57:03 +01:00
6-311++g_2d_2p clean up basis sets 2020-10-26 14:52:11 +01:00
6-311++g_3df_3pd clean up basis sets 2020-10-26 14:52:11 +01:00
6-311++g_star_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-311+g_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-311g clean up basis sets 2020-10-26 14:52:11 +01:00
6-311g_2df_2pd clean up basis sets 2020-10-26 14:52:11 +01:00
6-311G_star clean up basis sets 2020-10-26 14:52:11 +01:00
6-311G_star_star clean up basis sets 2020-10-26 14:52:11 +01:00
6zapa-nr clean up basis sets 2020-10-26 14:52:11 +01:00
6zp basis 2020-01-17 13:57:03 +01:00
7zapa-nr clean up basis sets 2020-10-26 14:52:11 +01:00
00_README.rst clean up basis sets 2020-10-26 14:52:11 +01:00
ano2_ames clean up basis sets 2020-10-26 14:52:11 +01:00
ano_ames clean up basis sets 2020-10-26 14:52:11 +01:00
ano_bauschlicher basis 2020-01-17 13:57:03 +01:00
ano-pvdz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
ano-pvqz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
ano-pvtz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
ano-rcc clean up basis sets 2020-10-26 14:52:11 +01:00
apr-cc-pv_q+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
aug-5zp basis 2020-01-17 13:57:03 +01:00
aug-ano-pvdz_roos basis 2020-01-17 13:57:03 +01:00
aug-ano-pvtz_roos basis 2020-01-17 13:57:03 +01:00
aug-cc-pcv5z clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcv5z_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcv_t+d_z basis 2020-01-17 13:57:03 +01:00
aug-cc-pcvdz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcvdz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcvqz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcvqz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcvtz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pcvtz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pv5z clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pv5z_ecp_bfd basis 2020-01-17 13:57:03 +01:00
aug-cc-pv5z_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pv5z_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
aug-cc-pv5z-pp basis 2020-01-17 13:57:03 +01:00
aug-cc-pv6z clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pv_5+d_z basis 2020-01-17 13:57:03 +01:00
aug-cc-pv_6+d_z basis 2020-01-17 13:57:03 +01:00
aug-cc-pv_d+d_z basis 2020-01-17 13:57:03 +01:00
aug-cc-pv_q+d_z basis 2020-01-17 13:57:03 +01:00
aug-cc-pv_t+d_z basis 2020-01-17 13:57:03 +01:00
aug-cc-pvdz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pvdz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
aug-cc-pvdz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pvdz_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
aug-cc-pvdz-pp basis 2020-01-17 13:57:03 +01:00
aug-cc-pvqz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pvqz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
aug-cc-pvqz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pvqz_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
aug-cc-pvqz_sbd basis 2020-01-17 13:57:03 +01:00
aug-cc-pvqz-nr basis 2020-01-17 13:57:03 +01:00
aug-cc-pvqz-pp basis 2020-01-17 13:57:03 +01:00
aug-cc-pvtz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pvtz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
aug-cc-pvtz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pvtz_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
aug-cc-pvtz_sbd basis 2020-01-17 13:57:03 +01:00
aug-cc-pvtz-nr basis 2020-01-17 13:57:03 +01:00
aug-cc-pvtz-pp basis 2020-01-17 13:57:03 +01:00
aug-cc-pvtz.native clean up 2020-10-14 23:31:14 +02:00
aug-cc-pwcv5z clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pwcv5z-nr basis 2020-01-17 13:57:03 +01:00
aug-cc-pwcvdz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pwcvqz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pwcvqz-nr basis 2020-01-17 13:57:03 +01:00
aug-cc-pwcvtz clean up basis sets 2020-10-26 14:52:11 +01:00
aug-cc-pwcvtz-nr basis 2020-01-17 13:57:03 +01:00
aug-dzp basis 2020-01-17 13:57:03 +01:00
aug-mcc-pv8z clean up 2020-10-06 14:28:52 +02:00
aug-pc-0 basis 2020-01-17 13:57:03 +01:00
aug-pc-1 basis 2020-01-17 13:57:03 +01:00
aug-pc-2 basis 2020-01-17 13:57:03 +01:00
aug-pc-3 basis 2020-01-17 13:57:03 +01:00
aug-pc-4 basis 2020-01-17 13:57:03 +01:00
aug-pcj-0 basis 2020-01-17 13:57:03 +01:00
aug-pcj-0_2006 basis 2020-01-17 13:57:03 +01:00
aug-pcj-1 basis 2020-01-17 13:57:03 +01:00
aug-pcj-1_2006 basis 2020-01-17 13:57:03 +01:00
aug-pcj-2 basis 2020-01-17 13:57:03 +01:00
aug-pcj-2_2006 basis 2020-01-17 13:57:03 +01:00
aug-pcj-3 basis 2020-01-17 13:57:03 +01:00
aug-pcj-3_2006 basis 2020-01-17 13:57:03 +01:00
aug-pcj-4 basis 2020-01-17 13:57:03 +01:00
aug-pcj-4_2006 basis 2020-01-17 13:57:03 +01:00
aug-pcs-2 basis 2020-01-17 13:57:03 +01:00
aug-pcs-3 basis 2020-01-17 13:57:03 +01:00
aug-pcs-4 basis 2020-01-17 13:57:03 +01:00
aug-pcS-0 basis 2020-01-17 13:57:03 +01:00
aug-pcS-1 basis 2020-01-17 13:57:03 +01:00
aug-pcseg-0 basis 2020-01-17 13:57:03 +01:00
aug-pcseg-1 basis 2020-01-17 13:57:03 +01:00
aug-pcseg-2 basis 2020-01-17 13:57:03 +01:00
aug-pcseg-3 basis 2020-01-17 13:57:03 +01:00
aug-pcseg-4 basis 2020-01-17 13:57:03 +01:00
aug-pcsseg-0 basis 2020-01-17 13:57:03 +01:00
aug-pcsseg-1 basis 2020-01-17 13:57:03 +01:00
aug-pcsseg-2 basis 2020-01-17 13:57:03 +01:00
aug-pcsseg-3 basis 2020-01-17 13:57:03 +01:00
aug-pcsseg-4 basis 2020-01-17 13:57:03 +01:00
aug-pv7z basis 2020-01-17 13:57:03 +01:00
aug-qzp basis 2020-01-17 13:57:03 +01:00
aug-tzp basis 2020-01-17 13:57:03 +01:00
cc-pcv5z clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcv5z0 basis 2020-01-17 13:57:03 +01:00
cc-pcv5z_ames basis 2020-01-17 13:57:03 +01:00
cc-pcv5z_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcv6z basis 2020-01-17 13:57:03 +01:00
cc-pcvdz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcvdz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcvqz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcvqz_ames basis 2020-01-17 13:57:03 +01:00
cc-pcvqz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcvtz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pcvtz_ames basis 2020-01-17 13:57:03 +01:00
cc-pcvtz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv5z clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv5z_ames basis 2020-01-17 13:57:03 +01:00
cc-pv5z_ecp_bfd clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv5z_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv5z_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
cc-pv5z-nr basis 2020-01-17 13:57:03 +01:00
cc-pv5z-pp basis 2020-01-17 13:57:03 +01:00
cc-pv6z clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv8z clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv9z clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pv_5+d_z basis 2020-01-17 13:57:03 +01:00
cc-pv_6+d_z basis 2020-01-17 13:57:03 +01:00
cc-pv_d+d_z basis 2020-01-17 13:57:03 +01:00
cc-pv_q+d_z basis 2020-01-17 13:57:03 +01:00
cc-pv_t+d_z basis 2020-01-17 13:57:03 +01:00
cc-pv_t+d_z+ basis 2020-01-17 13:57:03 +01:00
cc-pvdz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pvdz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
cc-pvdz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pvdz_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
cc-pvdz-pp basis 2020-01-17 13:57:03 +01:00
cc-pvqz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pvqz_ames basis 2020-01-17 13:57:03 +01:00
cc-pvqz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
cc-pvqz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pvqz_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
cc-pvqz_sdb basis 2020-01-17 13:57:03 +01:00
cc-pvqz-nr basis 2020-01-17 13:57:03 +01:00
cc-pvqz-pp basis 2020-01-17 13:57:03 +01:00
cc-pvtz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pvtz_ames basis 2020-01-17 13:57:03 +01:00
cc-pvtz_ecp_bfd basis 2020-01-17 13:57:03 +01:00
cc-pvtz_ecp_ccecp clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pvtz_ecp_ncsu basis 2020-01-17 13:57:03 +01:00
cc-pvtz_sdb basis 2020-01-17 13:57:03 +01:00
cc-pvtz-nr basis 2020-01-17 13:57:03 +01:00
cc-pvtz-pp basis 2020-01-17 13:57:03 +01:00
cc-pvtz+ basis 2020-01-17 13:57:03 +01:00
cc-pwcv5z clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pwcv5z-nr basis 2020-01-17 13:57:03 +01:00
cc-pwcv5z-pp basis 2020-01-17 13:57:03 +01:00
cc-pwcvdz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pwcvdz-pp basis 2020-01-17 13:57:03 +01:00
cc-pwcvqz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pwcvqz-nr basis 2020-01-17 13:57:03 +01:00
cc-pwcvqz-pp basis 2020-01-17 13:57:03 +01:00
cc-pwcvtz clean up basis sets 2020-10-26 14:52:11 +01:00
cc-pwcvtz-nr basis 2020-01-17 13:57:03 +01:00
chipman-dzp basis 2020-01-17 13:57:03 +01:00
chipman-dzp+diffuse basis 2020-01-17 13:57:03 +01:00
d-aug-cc-pv5z clean up basis sets 2020-10-26 14:52:11 +01:00
d-aug-cc-pv6z clean up basis sets 2020-10-26 14:52:11 +01:00
d-aug-cc-pvdz clean up basis sets 2020-10-26 14:52:11 +01:00
d-aug-cc-pvqz clean up basis sets 2020-10-26 14:52:11 +01:00
d-aug-cc-pvtz clean up basis sets 2020-10-26 14:52:11 +01:00
def2-qzvp clean up basis sets 2020-10-26 14:52:11 +01:00
def2-qzvpd clean up basis sets 2020-10-26 14:52:11 +01:00
def2-qzvpp clean up basis sets 2020-10-26 14:52:11 +01:00
def2-qzvppd clean up basis sets 2020-10-26 14:52:11 +01:00
def2-sv_p clean up basis sets 2020-10-26 14:52:11 +01:00
def2-svp clean up basis sets 2020-10-26 14:52:11 +01:00
def2-svpd clean up basis sets 2020-10-26 14:52:11 +01:00
def2-tzvp clean up basis sets 2020-10-26 14:52:11 +01:00
def2-tzvpd clean up basis sets 2020-10-26 14:52:11 +01:00
def2-tzvpp clean up basis sets 2020-10-26 14:52:11 +01:00
def2-tzvppd clean up basis sets 2020-10-26 14:52:11 +01:00
dunning_tz basis 2020-01-17 13:57:03 +01:00
dz_dunning basis 2020-01-17 13:57:03 +01:00
dz_dunning-hay basis 2020-01-17 13:57:03 +01:00
dzp basis 2020-01-17 13:57:03 +01:00
dzp_dunning basis 2020-01-17 13:57:03 +01:00
dzpd_dunning basis 2020-01-17 13:57:03 +01:00
dzpr_dunning basis 2020-01-17 13:57:03 +01:00
dzq basis 2020-01-17 13:57:03 +01:00
dzr_dunning basis 2020-01-17 13:57:03 +01:00
dzvp basis 2020-01-17 13:57:03 +01:00
dzvp2 basis 2020-01-17 13:57:03 +01:00
ecp10mdf basis 2020-01-17 13:57:03 +01:00
ecp60mdf basis 2020-01-17 13:57:03 +01:00
iglo-ii basis 2020-01-17 13:57:03 +01:00
iglo-iii basis 2020-01-17 13:57:03 +01:00
install.py clean up basis sets 2020-10-26 14:52:11 +01:00
jul-cc-pv_d+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
jul-cc-pv_q+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
jul-cc-pv_t+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
jun-cc-pv_d+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
jun-cc-pv_q+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
jun-cc-pv_t+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
lanl2dz_ecp basis 2020-01-17 13:57:03 +01:00
lanl2dz_mod basis 2020-01-17 13:57:03 +01:00
lanl2dzdp_ecp basis 2020-01-17 13:57:03 +01:00
lanl2tz basis 2020-01-17 13:57:03 +01:00
lanl2tz+ basis 2020-01-17 13:57:03 +01:00
lanl2tzf basis 2020-01-17 13:57:03 +01:00
lanl08 clean up basis sets 2020-10-26 14:52:11 +01:00
lanl08+ clean up basis sets 2020-10-26 14:52:11 +01:00
lanl08d clean up basis sets 2020-10-26 14:52:11 +01:00
lanl08f clean up basis sets 2020-10-26 14:52:11 +01:00
m6-31g clean up basis sets 2020-10-26 14:52:11 +01:00
maug-cc-pv_d+d_z basis 2020-01-17 13:57:03 +01:00
maug-cc-pv_q+d_z basis 2020-01-17 13:57:03 +01:00
maug-cc-pv_t+d_z basis 2020-01-17 13:57:03 +01:00
maug-cc-pvdz basis 2020-01-17 13:57:03 +01:00
maug-cc-pvqz basis 2020-01-17 13:57:03 +01:00
maug-cc-pvtz basis 2020-01-17 13:57:03 +01:00
may-cc-pv_q+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
may-cc-pv_t+d_z clean up basis sets 2020-10-26 14:52:11 +01:00
mb_ecp_hay-wadt basis 2020-01-17 13:57:03 +01:00
mg3s basis 2020-01-17 13:57:03 +01:00
midi_bang clean up basis sets 2020-10-26 14:52:11 +01:00
midi_huzinaga clean up basis sets 2020-10-26 14:52:11 +01:00
mini clean up basis sets 2020-10-26 14:52:11 +01:00
mini_huzinaga basis 2020-01-17 13:57:03 +01:00
pv6z clean up basis sets 2020-10-26 14:52:11 +01:00
pv7z clean up basis sets 2020-10-26 14:52:11 +01:00
pvdz_ahlrichs clean up basis sets 2020-10-26 14:52:11 +01:00
pvtz_gamess basis 2020-01-17 13:57:03 +01:00
pvtz_sadlej basis 2020-01-17 13:57:03 +01:00
qzp basis 2020-01-17 13:57:03 +01:00
rlc_ecp_stuttgart basis 2020-01-17 13:57:03 +01:00
rsc_ano_ecp_stuttgart basis 2020-01-17 13:57:03 +01:00
rsc_ecp_stuttgart basis 2020-01-17 13:57:03 +01:00
sadlej+ clean up 2020-10-06 14:28:52 +02:00
sbkjc_p_2d basis 2020-01-17 13:57:03 +01:00
sto-2g clean up basis sets 2020-10-26 14:52:11 +01:00
sto-3g clean up basis sets 2020-10-26 14:52:11 +01:00
sto-3g_star clean up basis sets 2020-10-26 14:52:11 +01:00
sto-4g clean up basis sets 2020-10-26 14:52:11 +01:00
sto-5g clean up basis sets 2020-10-26 14:52:11 +01:00
sto-6g clean up basis sets 2020-10-26 14:52:11 +01:00
sto-6g_star basis 2020-01-17 13:57:03 +01:00
sv_binning-curtiss basis 2020-01-17 13:57:03 +01:00
sv_dunning-hay basis 2020-01-17 13:57:03 +01:00
svp_binning-curtiss basis 2020-01-17 13:57:03 +01:00
svp_dunning-hay basis 2020-01-17 13:57:03 +01:00
svpd_dunning-hay basis 2020-01-17 13:57:03 +01:00
svpdr basis 2020-01-17 13:57:03 +01:00
svpr_dunning-hay basis 2020-01-17 13:57:03 +01:00
svr_dunning-hay basis 2020-01-17 13:57:03 +01:00
svrr_dunning-hay basis 2020-01-17 13:57:03 +01:00
tzp basis 2020-01-17 13:57:03 +01:00
tzv_ahlrichs basis 2020-01-17 13:57:03 +01:00
tzvp basis 2020-01-17 13:57:03 +01:00
ugbs basis 2020-01-17 13:57:03 +01:00
uncontracted_1_partridge basis 2020-01-17 13:57:03 +01:00
uncontracted_2_partridge basis 2020-01-17 13:57:03 +01:00
uncontracted_3_partridge basis 2020-01-17 13:57:03 +01:00
uncontracted_4_partridge basis 2020-01-17 13:57:03 +01:00
vdz_ahlrichs basis 2020-01-17 13:57:03 +01:00
vdz_ecp_hay-wadt basis 2020-01-17 13:57:03 +01:00
vdz_sbkjc_ecp basis 2020-01-17 13:57:03 +01:00
vtz_ahlrichs basis 2020-01-17 13:57:03 +01:00
vtz_binning-curtiss basis 2020-01-17 13:57:03 +01:00
vtz_gamess basis 2020-01-17 13:57:03 +01:00
vtz_mclean-chandler basis 2020-01-17 13:57:03 +01:00
vtzp_binning-curtiss basis 2020-01-17 13:57:03 +01:00
wachters+f basis 2020-01-17 13:57:03 +01:00