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QuantumPackage/data/basis/install.py

110 lines
4.4 KiB
Python
Executable File

#!/usr/bin/env python3
"""Installs the default basis set files from the BSE command-line tool."""
conversion = {
"3-21g" : "3-21G",
"4-31g" : "4-31G",
"6-311g" : "6-311G",
"6-311++g_2d_2p" : "6-311++G(2d,2p)",
"6-311g_2df_2pd" : "6-311G(2df,2pd)",
"6-311++g_3df_3pd" : "6-311++G(3df,3pd)",
"6-311+g_star" : "6-311+G*",
"6-311G_star" : "6-311G*",
"6-311++g_star_star" : "6-311++G**",
"6-311G_star_star" : "6-311G**",
"6-31g" : "6-31G",
"6-31+g" : "6-31+G",
"6-31++g" : "6-31++G",
"6-31g_3df_3pd" : "6-31G(3df,3pd)",
"6-31++g_star" : "6-31++G*",
"6-31+g_star" : "6-31+G*",
"6-31g_star" : "6-31G*",
"6-31++g_star_star" : "6-31++G**",
"6-31g_star_star" : "6-31G**",
"ano2_ames" : "NASA Ames ANO2",
"ano_ames" : "NASA Ames ANO",
"ano-rcc" : "ANO-RCC",
"apr-cc-pv_q+d_z" : "apr-cc-pV(Q+d)Z",
"aug-cc-pcv5z" : "aug-cc-pCV5Z",
"aug-cc-pcvdz" : "aug-cc-pCVDZ",
"aug-cc-pcvqz" : "aug-cc-pCVQZ",
"aug-cc-pcvtz" : "aug-cc-pCVTZ",
"aug-cc-pv5z" : "aug-cc-pV5Z",
"aug-cc-pv6z" : "aug-cc-pV6Z",
"aug-cc-pvdz" : "aug-cc-pVDZ",
"aug-cc-pvqz" : "aug-cc-pVQZ",
"aug-cc-pvtz" : "aug-cc-pVTZ",
"aug-cc-pwcv5z" : "aug-cc-pwCV5Z",
"aug-cc-pwcvdz" : "aug-cc-pwCVDZ",
"aug-cc-pwcvqz" : "aug-cc-pwCVQZ",
"aug-cc-pwcvtz" : "aug-cc-pwCVTZ",
"cc-pcv5z" : "cc-pCV5Z",
"cc-pcvdz" : "cc-pCVDZ",
"cc-pcvqz" : "cc-pCVQZ",
"cc-pcvtz" : "cc-pCVTZ",
"cc-pv5z" : "cc-pV5Z",
"cc-pv6z" : "cc-pV6Z",
"cc-pv8z" : "cc-pV8Z",
"cc-pv9z" : "cc-pV9Z",
"cc-pvdz" : "cc-pVDZ",
"cc-pvqz" : "cc-pVQZ",
"cc-pvtz" : "cc-pVTZ",
"cc-pwcv5z" : "cc-pwCV5Z",
"cc-pwcvdz" : "cc-pwCVDZ",
"cc-pwcvqz" : "cc-pwCVQZ",
"cc-pwcvtz" : "cc-pwCVTZ",
"d-aug-cc-pv5z" : "d-aug-cc-pV5Z",
"d-aug-cc-pv6z" : "d-aug-cc-pV6Z",
"d-aug-cc-pvdz" : "d-aug-cc-pVDZ",
"d-aug-cc-pvqz" : "d-aug-cc-pVQZ",
"d-aug-cc-pvtz" : "d-aug-cc-pVTZ",
"def2-qzvp" : "def2-QZVP",
"def2-qzvpd" : "def2-QZVPD",
"def2-qzvpp" : "def2-QZVPP",
"def2-qzvppd" : "def2-QZVPPD",
"def2-svp" : "def2-SVP",
"def2-sv_p" : "def2-SV(P)",
"def2-svpd" : "def2-SVPD",
"def2-tzvp" : "def2-TZVP",
"def2-tzvpd" : "def2-TZVPD",
"def2-tzvpp" : "def2-TZVPP",
"def2-tzvppd" : "def2-TZVPPD",
"jul-cc-pv_d+d_z" : "jul-cc-pV(D+d)Z",
"jul-cc-pv_q+d_z" : "jul-cc-pV(Q+d)Z",
"jul-cc-pv_t+d_z" : "jul-cc-pV(T+d)Z",
"jun-cc-pv_d+d_z" : "jun-cc-pV(D+d)Z",
"jun-cc-pv_q+d_z" : "jun-cc-pV(Q+d)Z",
"jun-cc-pv_t+d_z" : "jun-cc-pV(T+d)Z",
"lanl08" : "LANL08",
"lanl08+" : "LANL08+",
"lanl08d" : "LANL08(d)",
"lanl08f" : "LANL08(f)",
"m6-31g" : "m6-31G",
"may-cc-pv_q+d_z" : "may-cc-pV(Q+d)Z",
"may-cc-pv_t+d_z" : "may-cc-pV(T+d)Z",
"midi_bang" : "MIDI!",
"midi_huzinaga" : "MIDI",
"mini" : "MINI",
"pv6z" : "pV6Z",
"pv7z" : "pV7Z",
"pvdz_ahlrichs" : "Ahlrichs pVDZ",
"sto-2g" : "STO-2G",
"sto-3g" : "STO-3G",
"sto-4g" : "STO-4G",
"sto-5g" : "STO-5G",
"sto-6g" : "STO-6G",
"sto-3g_star" : "STO-3G*",
}
import basis_set_exchange as bse
for filename in conversion.keys():
print(filename)
data = bse.get_basis(conversion[filename], fmt='gamess_us',uncontract_general=True,uncontract_spdf=True)
with open(filename,'w') as f:
f.write(data)