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input.py
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input.py
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Settings = dict()
Settings["basis"] = "cc-pVTZ"
#Settings["molecule"] = """
# noreorient
# 0 1
# units bohr
# O 1.2091536548 1.7664118189 -0.0171613972
# H 2.1984800075 1.7977100627 0.0121161719
# H 0.9197881882 2.4580185570 0.6297938832
#"""
#Settings["molecule"] = """
# noreorient
# 0 1
# units bohr
# N 0.0000000 0.0000000 0.1173470
# H 0.0000000 0.9326490 -0.2738090
# H 0.8076980 -0.4663250 -0.2738090
# H -0.8076980 -0.4663250 -0.2738090
#"""
#Settings["molecule"] = """
# noreorient
# 0 1
# units bohr
# C -1.375073 -0.024277 0.000000
# O 1.306016 0.120701 0.000000
# H -2.077874 1.909613 -0.000080
# H -2.108988 -0.979273 1.681974
# H -2.108981 -0.979404 -1.681902
# H 1.941175 -1.577493 -0.000001
#"""
Settings["molecule"] = """
noreorient
0 1
units bohr
C 0.0000000 0.0000000 0.0000000
H 0.6268910 0.6268910 0.6268910
H -0.6268910 -0.6268910 0.6268910
H -0.6268910 0.6268910 -0.6268910
H 0.6268910 -0.6268910 -0.6268910
"""
Settings["scf_max_iter"] = 20
Settings["guess"] = "gwh"
Settings["algo"] = "blocky_sym"
Settings["nalpha"] = 5
Settings["nbeta"] = 5