本文整理汇总了Python中molecule.Molecule.from_z_matrix方法的典型用法代码示例。如果您正苦于以下问题：Python Molecule.from_z_matrix方法的具体用法？Python Molecule.from_z_matrix怎么用？Python Molecule.from_z_matrix使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类molecule.Molecule的用法示例。
在下文中一共展示了Molecule.from_z_matrix方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: init_sample_molecules
# 需要导入模块: from molecule import Molecule [as 别名]
# 或者: from molecule.Molecule import from_z_matrix [as 别名]
def init_sample_molecules():
SampleMolecules = globals()['SampleMolecules']
SampleMolecules["quantum water"] = Molecule.from_z_matrix(
"""
O
H 1 1.0
H 2 1.0 1 90.0
"""
)
SampleMolecules["H2O"] = \
SampleMolecules["water"] =\
SampleMolecules["Water"] = Molecule(
description = "CCSD(T)/aug-cc-pVTZ Water",
xyz_string = """
3
O 0.000000 0.000000 0.118154
H 0.000000 0.758734 -0.472614
H 0.000000 -0.758734 -0.472614
"""
)
SampleMolecules["H2"] = Molecule(
description = "CCSD(T)/aug-cc-pVTZ H2",
xyz_string = """
2
H 0.000000 0.000000 0.000000
H 0.000000 0.000000 0.743000
"""
)
SampleMolecules["CO2"] = \
SampleMolecules["Carbon Dioxide"] = Molecule(
description="Carbon Dioxide from NIH CIR server.",
xyz_string = """
3
O -1.20800000 -0.00000000 -0.00000000
O 1.20800000 -0.00000000 -0.00000000
C -0.00000000 0.00000000 0.00000000
"""
)
SampleMolecules["benzene"] = \
SampleMolecules["Benzene"] = Molecule(
description="B3LYP/cc-pVTZ Benzene",
xyz_string = """
12
C 0.000000 1.390732 0.000000
C 1.204409 0.695366 0.000000
C 1.204409 -0.695366 0.000000
C 0.000000 -1.390732 0.000000
C -1.204409 -0.695366 0.000000
C -1.204409 0.695366 0.000000
H 0.000000 2.472794 0.000000
H 2.141502 1.236397 0.000000
H 2.141502 -1.236397 0.000000
H 0.000000 -2.472794 0.000000
H -2.141502 -1.236397 0.000000
H -2.141502 1.236397 0.000000
"""
)
SampleMolecules['ethylene'] = \
SampleMolecules['C2H4'] = Molecule(
description="Ethylene from NIH CIR server.",
xyz_string = """
6
C 0.65500000 0.00000000 0.00000000
C -0.65500000 0.00000000 -0.00000000
H 1.19500000 -0.93530000 0.00000000
H 1.19500000 0.93530000 0.00000000
H -1.19500000 0.93530000 -0.00000000
H -1.19500000 -0.93530000 -0.00000000
"""
)
SampleMolecules['methane'] = \
SampleMolecules['CH4'] = Molecule(
description="CCSD(T) aug-cc-pVTZ methane from CCCBDB",
xyz_string = """
5
C 0.000000 0.000000 0.000000
H 0.629271 0.629271 0.629271
H -0.629271 -0.629271 0.629271
H -0.629271 0.629271 -0.629271
H 0.629271 -0.629271 -0.629271
"""
)