隐式溶剂模型#

在量子化学计算中，溶剂效应通常对分子的电子结构、能量和性质有显著影响。REST 程序支持基于极化连续介质模型 (Polarizable Continuum Model, PCM) 和SMD的隐式溶剂方法，通过在溶质分子周围构建与溶剂介电性质相关的连续介质腔体，将溶剂效应以静电势的形式嵌入自洽场计算中。

输入关键字#

所有溶剂化计算的关键词均在输入卡的 [ctrl] 区块中声明。

关键词

类型

缺省值

说明

solvent_model

String

"CPCM"

溶剂模型。设置后自动启用溶剂化计算

solvent

String

String::new()

溶剂名称。支持名称见下文

solv_epsilon

f64

1.0

溶剂的相对介电常数（\(\varepsilon_r\)）。1.0 对应真空

solvent_descriptors

Option<[f64, 8]>

None

溶剂的各项性质。详见下文

pcm_cavity_radii

String

"UFF"

空腔原子半径方案

solvent_ri

bool

true

是否在自洽场计算中使用 RI 加速。不影响梯度计算

常见溶剂的介电常数#

溶剂

\(\varepsilon_r\)

水 (Water)

78.3553

二甲基亚砜 (DMSO)

46.826

乙醇 (Ethanol)

24.852

二氯甲烷 (DCM)

8.93

四氢呋喃 (THF)

7.4257

甲苯 (Toluene)

2.3741

正己烷 (Hexane)

1.8819

溶剂模型#

REST 目前支持四种 PCM 溶剂模型和 SMD，通过 solvent_model 关键词选择（不区分大小写）：

模型

输入值

\(f(\varepsilon)\)

梯度支持

CPCM

"CPCM"

\(\frac{\varepsilon - 1}{\varepsilon}\)

支持

COSMO

"COSMO"

\(\frac{\varepsilon - 1}{\varepsilon + 0.5}\)

支持

IEFPCM

"IEFPCM"

\(\frac{\varepsilon - 1}{\varepsilon + 1}\)

支持

SS(V)PE

"SSVPE"

\(\frac{\varepsilon - 1}{\varepsilon + 1}\)

支持

其中，\(f(\varepsilon)\) 控制溶剂极化响应的强度，不同模型在响应矩阵 \(\textbf{K}\) 的构建方式上有所区别。CPCM 是程序的缺省设置，是最简单最原始的PCM模型。COSMO 适用于高介电常数溶剂，是 CPCM 的一种变体。IEFPCM 和 SS(V)PE 提供了更为严格的边界条件处理，其中IEFPCM已经是应用最广泛的PCM模型之一。 SMD是在IEFPCM的基础上加入了非静电项的修正。普遍来说SMD溶剂化能计算的精度会高于PCM模型，而SMD梯度计算的数值稳定性会低于PCM模型。目前REST程序的SMD也支持梯度计算，为实验性功能。 对于四种PCM模型的计算，必须设置solvent/solv_epsilon/solvent_descriptors 三个参数中的一个; 对于SMD的计算，必须设置solvent/solvent_descriptors两个参数中的一个。需要注意是是两个参数不能重复设置。

空腔构建#

分子空腔由体系中各原子的范德华球面叠加而成，表面上分布 Lebedev 球面格点用于数值求解 PCM 方程。REST 支持两种原子半径方案，通过 pcm_cavity_radii 关键词选择：

方案

缺省缩放因子

来源

"UFF" (缺省)

1.1

UFF 力场半径

"Bondi"

1.2

Bondi 范德华半径

缩放因子用于将原子半径放大至适当的空腔大小。UFF 半径的计算结果和实验结果匹配性更高，是当前程序的缺省选项。
对于SMD来说空腔半径的设置是特化的，此项设置不生效。

溶剂描述符(solvent_descriptors项)说明#

符号

物理意义

solvent_descriptors 索引

n

折射率 (20°C)

[0]

n25

折射率 (25°C)

[1]

α

Abraham 氢键酸性

[2]

β

Abraham 氢键碱性

[3]

γ

宏观表面张力 (cal/mol/Ų)

[4]

ε

介电常数 (IEFPCM 使用)

[5]

φ

非氢芳香碳比例

[6]

ψ

非氢卤素比例

[7]

其中n25未在SMD实际计算中使用，缺省值可设置为-1.0。

支持化合物名称与相应描述符#

solvent_descriptors中的-1.0代表暂无此项数据。数据来源为https://comp.chem.umn.edu/solvation/mnsddb.pdf。

化合物名称

solvent_descriptors

"1,1,1-trichloroethane"

[1.4379, 1.4313, 0.0, 0.09, 36.24, 7.0826, 0.0, 0.6]

"1,1,2-trichloroethane"

[1.4717, 1.4689, 0.13, 0.13, 48.97, 7.1937, 0.0, 0.6]

"1,2,4-trimethylbenzene"

[1.5048, 1.5024, 0.0, 0.19, 42.03, 2.3653, 0.667, 0.0]

"1,2-dibromoethane"

[1.5387, 1.5364, 0.1, 0.17, 56.93, 4.9313, 0.0, 0.5]

"1,2-dichloroethane" / "dichloroethane"

[1.4448, 1.4425, 0.1, 0.11, 45.86, 10.125, 0.0, 0.5]

"1,2-ethanediol" / "ethylene glycol" / "ethyleneglycol"

[1.4318, 1.4306, 0.58, 0.78, 69.07, 40.245, 0.0, 0.5]

"1,4-dioxane" / "dioxane"

[1.4224, 1.4204, 0.0, 0.64, 47.14, 2.2099, 0.0, 0.0]

"1-bromo-2-methylpropane"

[1.4348, 1.4349, 0.0, 0.12, 34.69, 7.7792, 0.0, 0.2]

"1-bromooctane"

[1.4524, 1.45, 0.0, 0.12, 41.28, 5.0244, 0.0, 0.111]

"1-bromopentane"

[1.4447, 1.442, 0.0, 0.12, 38.7, 6.269, 0.0, 0.167]

"1-bromopropane"

[1.4343, 1.4315, 0.0, 0.12, 36.36, 8.0496, 0.0, 0.25]

"1-butanol" / "butanol" / "n-butanol"

[1.3993, 1.3971, 0.37, 0.48, 35.88, 17.332, 0.0, 0.0]

"1-chlorohexane"

[1.4199, -1.0, 0.0, 0.1, 37.03, 5.9491, 0.0, 0.143]

"1-chloropentane"

[1.4127, 1.4104, 0.0, 0.1, 35.12, 6.5022, 0.0, 0.167]

"1-chloropropane"

[1.3879, 1.3851, 0.0, 0.1, 30.66, 8.3548, 0.0, 0.25]

"1-decanol" / "decanol"

[1.4372, 1.4353, 0.37, 0.48, 41.04, 7.5305, 0.0, 0.0]

"1-fluorooctane"

[1.3935, 1.3927, 0.0, 0.1, 33.92, 3.89, 0.0, 0.111]

"1-heptanol" / "heptanol"

[1.4249, 1.4224, 0.37, 0.48, 38.5, 11.321, 0.0, 0.0]

"1-hexanol" / "hexanol"

[1.4178, 1.4162, 0.37, 0.48, 37.15, 12.51, 0.0, 0.0]

"1-hexene"

[1.3837, 1.385, 0.0, 0.07, 25.76, 2.0717, 0.0, 0.0]

"1-hexyne"

[1.3989, 1.3957, 0.12, 0.1, 28.79, 2.615, 0.0, 0.0]

"1-iodobutane"

[1.5001, 1.4958, 0.0, 0.15, 40.65, 6.173, 0.0, 0.0]

"1-iodohexadecane"

[1.4806, -1.0, 0.0, 0.15, 46.48, 3.5338, 0.0, 0.0]

"1-iodopentane"

[1.4959, -1.0, 0.0, 0.15, 41.56, 5.6973, 0.0, 0.0]

"1-iodopropane"

[1.5058, 1.5027, 0.0, 0.15, 41.45, 6.9626, 0.0, 0.0]

"1-nitropropane"

[1.4018, 1.3996, 0.0, 0.31, 43.32, 23.73, 0.0, 0.0]

"1-nonanol" / "nonanol"

[1.4333, 1.4319, 0.37, 0.48, 40.14, 8.5991, 0.0, 0.0]

"1-octanol" / "n-octanol" / "octanol"

[1.4295, 1.4279, 0.37, 0.48, 39.01, 9.8629, 0.0, 0.0]

"1-pentanol" / "pentanol"

[1.4101, 1.408, 0.37, 0.48, 36.5, 15.13, 0.0, 0.0]

"1-pentene"

[1.3715, 1.3684, 0.0, 0.07, 22.24, 1.9905, 0.0, 0.0]

"1-propanol" / "n-propanol" / "propanol"

[1.385, 1.3837, 0.37, 0.48, 33.57, 20.524, 0.0, 0.0]

"2,2,2-trifluoroethanol"

[1.2907, -1.0, 0.57, 0.25, 42.02, 26.726, 0.0, 0.5]

"2,2,4-trimethylpentane" / "isooctane"

[1.3915, 1.3889, 0.0, 0.0, 26.38, 1.9358, 0.0, 0.0]

"2,4-dimethylpentane"

[1.3815, 1.3788, 0.0, 0.0, 25.42, 1.8939, 0.0, 0.0]

"2,4-dimethylpyridine"

[1.501, 1.4985, 0.0, 0.63, 46.86, 9.4176, 0.625, 0.0]

"2,6-dimethylpyridine"

[1.4953, 1.4952, 0.0, 0.63, 44.64, 7.1735, 0.625, 0.0]

"2-bromopropane"

[1.4251, 1.4219, 0.0, 0.14, 33.46, 9.361, 0.0, 0.25]

"2-butanol"

[1.3978, 1.3949, 0.33, 0.56, 32.44, 15.944, 0.0, 0.0]

"2-chlorobutane"

[1.3971, 1.3941, 0.0, 0.12, 31.1, 8.393, 0.0, 0.2]

"2-heptanone"

[1.4088, 1.4073, 0.0, 0.51, 37.6, 11.658, 0.0, 0.0]

"2-hexanone"

[1.4007, 1.3987, 0.0, 0.51, 36.63, 14.136, 0.0, 0.0]

"2-methoxyethanol"

[1.4024, 1.4003, 0.3, 0.84, 44.39, 17.2, 0.0, 0.0]

"2-methyl-1-propanol" / "isobutanol"

[1.3955, 1.3938, 0.37, 0.48, 32.38, 16.777, 0.0, 0.0]

"2-methyl-2-propanol" / "tert-butanol"

[1.3878, 1.3852, 0.31, 0.6, 28.73, 12.47, 0.0, 0.0]

"2-methylpentane"

[1.3715, 1.3687, 0.0, 0.0, 24.3, 1.89, 0.0, 0.0]

"2-methylpyridine"

[1.4957, 1.4984, 0.0, 0.58, 47.5, 9.9533, 0.714, 0.0]

"2-nitropropane"

[1.3944, 1.3923, 0.0, 0.33, 42.16, 25.654, 0.0, 0.0]

"2-octanone"

[1.4151, 1.4133, 0.0, 0.51, 37.29, 9.4678, 0.0, 0.0]

"2-pentanone"

[1.3895, 1.3885, 0.0, 0.51, 33.46, 15.2, 0.0, 0.0]

"2-propanol" / "ipa" / "isopropanol"

[1.3776, 1.3752, 0.33, 0.56, 30.13, 19.264, 0.0, 0.0]

"2-propen-1-ol"

[1.4135, -1.0, 0.38, 0.48, 36.39, 19.011, 0.0, 0.0]

"3-methylpyridine"

[1.504, 1.5043, 0.0, 0.54, 49.61, 11.645, 0.714, 0.0]

"3-pentanone"

[1.3924, 1.3905, 0.0, 0.51, 35.61, 16.78, 0.0, 0.0]

"4-heptanone"

[1.4069, 1.4045, 0.0, 0.51, 35.98, 12.257, 0.0, 0.0]

"4-methyl-2-pentanone" / "mibk"

[1.3962, 1.394, 0.0, 0.51, 33.83, 12.887, 0.0, 0.0]

"4-methylpyridine"

[1.5037, 1.503, 0.0, 0.54, 50.17, 11.957, 0.714, 0.0]

"5-nonanone"

[1.4195, -1.0, 0.0, 0.51, 37.83, 10.6, 0.0, 0.0]

"a-chlorotoluene"

[1.5391, -1.0, 0.0, 0.33, 53.04, 6.7175, 0.75, 0.125]

"acetic acid" / "aceticacid"

[1.372, 1.3698, 0.61, 0.44, 39.01, 6.2528, 0.0, 0.0]

"acetone"

[1.3588, 1.3559, 0.04, 0.49, 33.77, 20.493, 0.0, 0.0]

"acetonitrile" / "ch3cn" / "mecn"

[1.3442, 1.3416, 0.07, 0.32, 41.25, 35.688, 0.0, 0.0]

"acetophenone"

[1.5372, 1.5321, 0.0, 0.48, 56.19, 17.44, 0.667, 0.0]

"aniline" / "c6h5nh2"

[1.5863, 1.5834, 0.26, 0.41, 60.62, 6.8882, 0.857, 0.0]

"anisole"

[1.5174, 1.5143, 0.0, 0.29, 50.52, 4.2247, 0.75, 0.0]

"ar" / "argon"

[-1.0, -1.0, -1.0, -1.0, -1.0, 1.43, -1.0, -1.0]

"benzaldehyde"

[1.5463, 1.5433, 0.0, 0.39, 54.69, 18.22, 0.857, 0.0]

"benzene" / "c6h6"

[1.5011, 1.4972, 0.0, 0.14, 40.62, 2.2706, 1.0, 0.0]

"benzonitrile"

[1.5289, 1.5257, 0.0, 0.33, 55.83, 25.592, 0.75, 0.0]

"benzyl alcohol" / "benzylalcohol"

[1.5396, 1.5384, 0.33, 0.56, 52.96, 12.457, 0.75, 0.0]

"bromobenzene"

[1.5597, 1.5576, 0.0, 0.09, 50.72, 5.3954, 0.857, 0.143]

"bromoethane"

[1.4239, 1.4187, 0.0, 0.12, 34.0, 9.01, 0.0, 0.333]

"bromoform"

[1.6005, 1.5956, 0.15, 0.06, 64.58, 4.2488, 0.0, 0.75]

"butanal"

[1.3843, 1.3766, 0.0, 0.45, 35.06, 13.45, 0.0, 0.0]

"butanoic acid" / "butanoicacid"

[1.398, 1.3958, 0.6, 0.45, 37.49, 2.9931, 0.0, 0.0]

"butanone" / "mek"

[1.3788, 1.3764, 0.0, 0.51, 34.5, 18.246, 0.0, 0.0]

"butanonitrile" / "butyronitrile"

[1.3842, 1.382, 0.0, 0.36, 38.75, 24.291, 0.0, 0.0]

"butyl acetate" / "butyl ethanoate" / "butylethanoate"

[1.3941, 1.3923, 0.0, 0.45, 35.81, 4.9941, 0.0, 0.0]

"butylamine"

[1.4031, 1.3987, 0.16, 0.61, 33.74, 4.6178, 0.0, 0.0]

"butylether" / "dibutyl ether" / "dibutylether"

[1.3992, 1.3968, 0.0, 0.45, 35.98, 3.0473, 0.0, 0.0]

"c6h12" / "cyclohexane"

[1.4266, 1.4235, 0.0, 0.0, 35.48, 2.0165, 0.0, 0.0]

"c6h5ch3" / "toluene"

[1.4961, 1.4936, 0.0, 0.14, 40.2, 2.3741, 0.857, 0.0]

"c6h5cl" / "chlorobenzene"

[1.5241, 1.5221, 0.0, 0.07, 47.48, 5.6968, 0.857, 0.143]

"c7h16" / "heptane" / "n-heptane"

[1.3878, 1.3855, 0.0, 0.0, 28.28, 1.9113, 0.0, 0.0]

"carbon disulfide" / "carbondisulfide" / "cs2"

[1.6319, 1.6241, 0.0, 0.07, 45.45, 2.6105, 0.0, 0.0]

"carbon tetrachloride" / "carbontetrachloride" / "ccl4"

[1.4601, 1.4574, 0.0, 0.0, 38.04, 2.228, 0.0, 0.8]

"ch2cl2" / "dcm" / "dichloromethane" / "methylenechloride"

[1.4242, 1.4212, 0.1, 0.05, 39.15, 8.93, 0.0, 0.667]

"ch3ch2oh" / "ethanol" / "etoh"

[1.3611, 1.3593, 0.37, 0.48, 31.62, 24.852, 0.0, 0.0]

"ch3no2" / "nitromethane"

[1.3817, 1.3796, 0.06, 0.31, 52.58, 36.562, 0.0, 0.0]

"ch3oh" / "meoh" / "methanol"

[1.3288, 1.3265, 0.43, 0.47, 31.77, 32.613, 0.0, 0.0]

"chcl3" / "chloroform"

[1.4459, 1.4431, 0.15, 0.02, 38.39, 4.7113, 0.0, 0.75]

"cis-1,2-dichloroethylene" / "z-1,2-dichloroethene"

[1.449, -1.0, 0.11, 0.05, 39.8, 9.2, 0.0, 0.5]

"cis-1,2-dimethylcyclohexane"

[1.436, -1.0, 0.0, 0.0, 36.28, 2.06, 0.0, 0.0]

"cis-decalin"

[1.481, -1.0, 0.0, 0.0, 45.45, 2.2139, 0.0, 0.0]

"cumene" / "isopropylbenzene"

[1.4915, 1.4889, 0.0, 0.16, 39.85, 2.3712, 0.667, 0.0]

"cyclohexanone"

[1.4507, 1.4507, 0.0, 0.56, 49.76, 15.619, 0.0, 0.0]

"cyclopentane"

[1.4065, 1.4036, 0.0, 0.0, 31.49, 1.9608, 0.0, 0.0]

"cyclopentanol"

[1.453, -1.0, 0.32, 0.56, 46.8, 16.989, 0.0, 0.0]

"cyclopentanone"

[1.4366, 1.4347, 0.0, 0.52, 47.21, 13.58, 0.0, 0.0]

"decalin" / "decalin-mixture"

[1.4753, 1.472, 0.0, 0.0, 43.82, 2.196, 0.0, 0.0]

"decane" / "n-decane"

[1.4102, 1.4094, 0.0, 0.0, 33.64, 1.9846, 0.0, 0.0]

"dibromomethane"

[1.542, 1.5389, 0.1, 0.1, 56.21, 7.2273, 0.0, 0.667]

"diethyl ether" / "diethylether"

[1.3526, 1.3496, 0.0, 0.41, 23.96, 4.24, 0.0, 0.0]

"diethyl sulfide" / "diethylsulfide"

[1.443, 1.4401, 0.0, 0.32, 35.36, 5.723, 0.0, 0.0]

"diethylamine"

[1.3864, 1.3825, 0.08, 0.69, 28.57, 3.5766, 0.0, 0.0]

"diiodomethane"

[1.7425, 1.738, 0.05, 0.23, 95.25, 5.32, 0.0, 0.0]

"diisopropyl ether" / "diisopropylether"

[1.3679, 1.3653, 0.0, 0.41, 24.86, 3.38, 0.0, 0.0]

"dimethyldisulfide"

[1.5289, 1.522, 0.0, 0.28, 48.06, 9.6, 0.0, 0.0]

"dimethylsulfoxide" / "dmso"

[1.4783, 1.4783, 0.0, 0.88, 61.78, 46.826, 0.0, 0.0]

"diphenyl ether" / "diphenylether"

[1.5787, -1.0, 0.0, 0.2, 38.5, 3.73, 0.923, 0.0]

"dipropylamine"

[1.405, 1.4018, 0.08, 0.69, 32.11, 2.9112, 0.0, 0.0]

"dma" / "dmac" / "n,n-dimethylacetamide"

[1.438, 1.4358, 0.0, 0.78, 47.62, 37.781, 0.0, 0.0]

"dmf" / "n,n-dimethylformamide"

[1.4305, 1.428, 0.0, 0.74, 49.56, 37.219, 0.0, 0.0]

"dodecane" / "n-dodecane"

[1.4216, 1.4151, 0.0, 0.0, 35.85, 2.006, 0.0, 0.0]

"e-1,2-dichloroethene" / "trans-1,2-dichloroethylene"

[1.4454, -1.0, 0.09, 0.05, 37.13, 2.14, 0.0, 0.5]

"e-2-pentene"

[1.3793, -1.0, 0.0, 0.07, 23.62, 2.051, 0.0, 0.0]

"ethanethiol"

[1.431, 1.4278, 0.0, 0.24, 33.22, 6.667, 0.0, 0.0]

"ethyl acetate" / "ethyl ethanoate" / "ethylethanoate"

[1.3723, 1.3704, 0.0, 0.45, 33.67, 5.9867, 0.0, 0.0]

"ethyl methanoate" / "ethylmethanoate"

[1.3599, 1.3575, 0.0, 0.38, 33.36, 8.331, 0.0, 0.0]

"ethyl phenyl ether" / "ethylphenylether"

[1.5076, 1.5254, 0.0, 0.32, 46.65, 4.1797, 0.667, 0.0]

"ethylbenzene"

[1.4959, 1.4932, 0.0, 0.15, 41.38, 2.4339, 0.75, 0.0]

"fluorobenzene"

[1.4684, 1.4629, 0.0, 0.1, 38.37, 5.42, 0.857, 0.143]

"formamide"

[1.4472, 1.4468, 0.62, 0.6, 82.08, 108.94, 0.0, 0.0]

"formic acid" / "formicacid"

[1.3714, 1.3693, 0.75, 0.38, 53.44, 51.1, 0.0, 0.0]

"hexadecane" / "n-hexadecane"

[1.4345, 1.4325, 0.0, 0.0, 38.93, 2.0402, 0.0, 0.0]

"hexane" / "n-hexane"

[1.3749, 1.3722, 0.0, 0.0, 25.75, 1.8819, 0.0, 0.0]

"hexanoic acid" / "hexanoicacid"

[1.4163, 1.4146, 0.6, 0.45, 39.65, 2.6, 0.0, 0.0]

"iodobenzene"

[1.62, 1.6172, 0.0, 0.12, 55.72, 4.547, 0.857, 0.0]

"iodoethane"

[1.5133, 1.51, 0.0, 0.15, 40.96, 7.6177, 0.0, 0.0]

"iodomethane"

[1.538, 1.527, 0.0, 0.13, 43.67, 6.865, 0.0, 0.0]

"isoquinoline"

[-1.0, -1.0, -1.0, -1.0, -1.0, 11.0, -1.0, -1.0]

"kr" / "krypton"

[-1.0, -1.0, -1.0, -1.0, -1.0, 1.519, -1.0, -1.0]

"m-cresol"

[1.5438, -1.0, 0.57, 0.34, 51.37, 12.44, 0.75, 0.0]

"m-xylene"

[1.4972, -1.0, 0.0, 0.16, 40.98, 2.3478, 0.75, 0.0]

"mesitylene"

[1.4994, 1.4968, 0.0, 0.19, 39.65, 2.265, 0.667, 0.0]

"methyl acetate" / "methyl ethanoate" / "methylethanoate"

[1.3614, 1.3589, 0.0, 0.45, 35.59, 6.8615, 0.0, 0.0]

"methyl benzoate" / "methylbenzoate"

[1.5164, 1.5146, 0.0, 0.46, 53.5, 6.7367, 0.6, 0.0]

"methyl butanoate" / "methylbutanoate"

[1.3878, 1.3847, 0.0, 0.45, 35.44, 5.5607, 0.0, 0.0]

"methyl formate" / "methyl methanoate" / "methylmethanoate"

[1.3433, 1.3415, 0.0, 0.38, 35.06, 8.8377, 0.0, 0.0]

"methyl propanoate" / "methylpropanoate"

[1.3775, 1.3742, 0.0, 0.45, 35.18, 6.0777, 0.0, 0.0]

"methylcyclohexane"

[1.4231, 1.4206, 0.0, 0.0, 33.52, 2.024, 0.0, 0.0]

"n-butylbenzene"

[1.4898, 1.4874, 0.0, 0.15, 41.33, 2.36, 0.6, 0.0]

"n-methylaniline"

[1.5684, 1.5681, 0.17, 0.43, 53.11, 5.96, 0.75, 0.0]

"n-methylformamide" / "n-methylformamide-mixture" / "nmf"

[1.4319, 1.431, 0.4, 0.55, 55.44, 181.56, 0.0, 0.0]

"n-nonane" / "nonane"

[1.4054, 1.4031, 0.0, 0.0, 32.21, 1.9605, 0.0, 0.0]

"n-octane" / "octane"

[1.3974, 1.3953, 0.0, 0.0, 30.43, 1.9406, 0.0, 0.0]

"n-pentadecane" / "pentadecane"

[1.4315, 1.4298, 0.0, 0.0, 38.34, 2.0333, 0.0, 0.0]

"n-pentane" / "pentane"

[1.3575, 1.3547, 0.0, 0.0, 22.3, 1.8371, 0.0, 0.0]

"n-undecane" / "undecane"

[1.4398, 1.4151, 0.0, 0.0, 34.85, 1.991, 0.0, 0.0]

"nitrobenzene"

[1.5562, 1.503, 0.0, 0.28, 57.54, 34.809, 0.667, 0.0]

"nitroethane"

[1.3917, 1.3897, 0.02, 0.33, 46.25, 28.29, 0.0, 0.0]

"o-chlorotoluene"

[1.5268, 1.5233, 0.0, 0.07, 47.43, 4.6331, 0.75, 0.125]

"o-cresol"

[1.5361, 1.5399, 0.52, 0.3, 53.11, 6.76, 0.75, 0.0]

"o-dichlorobenzene"

[1.5515, 1.5491, 0.0, 0.04, 52.72, 9.9949, 0.75, 0.25]

"o-nitrotoluene"

[1.545, 1.5474, 0.0, 0.27, 59.12, 25.669, 0.6, 0.0]

"o-xylene"

[1.5055, 1.5029, 0.0, 0.16, 42.83, 2.5454, 0.75, 0.0]

"p-cymene" / "p-isopropyltoluene"

[1.4909, 1.4885, 0.0, 0.19, 38.34, 2.2322, 0.6, 0.0]

"p-xylene"

[1.4958, 1.4932, 0.0, 0.16, 40.32, 2.2705, 0.75, 0.0]

"pentanal"

[1.3944, 1.3917, 0.0, 0.4, 36.62, 10.0, 0.0, 0.0]

"pentanoic acid" / "pentanoicacid"

[1.4085, 1.406, 0.6, 0.45, 38.4, 2.6924, 0.0, 0.0]

"pentyl acetate" / "pentyl ethanoate" / "pentylethanoate"

[1.4023, -1.0, 0.0, 0.45, 36.23, 4.7297, 0.0, 0.0]

"pentylamine"

[1.448, 1.4093, 0.16, 0.61, 35.54, 4.201, 0.0, 0.0]

"perchloroethylene" / "tetrachloroethene" / "tetrachloroethylene"

[1.5053, 1.5055, 0.0, 0.0, 45.19, 2.268, 0.0, 0.667]

"perfluorobenzene"

[1.3777, 1.3761, 0.0, 0.0, 31.74, 2.029, 0.5, 0.5]

"propanal"

[1.3636, 1.3593, 0.0, 0.45, 32.48, 18.5, 0.0, 0.0]

"propanoic acid" / "propanoicacid"

[1.3869, 1.3848, 0.6, 0.45, 37.71, 3.44, 0.0, 0.0]

"propanonitrile" / "propionitrile"

[1.3655, 1.3633, 0.02, 0.36, 38.5, 29.324, 0.0, 0.0]

"propyl acetate" / "propyl ethanoate" / "propylethanoate"

[1.3842, 1.3822, 0.0, 0.45, 34.26, 5.5205, 0.0, 0.0]

"propylamine"

[1.387, 1.3851, 0.16, 0.61, 31.31, 4.9912, 0.0, 0.0]

"propylene carbonate" / "propylenecarbonate"

[-1.0, -1.0, -1.0, -1.0, -1.0, 64.96, -1.0, -1.0]

"pyridine"

[1.5095, 1.5073, 0.0, 0.52, 52.62, 12.978, 0.833, 0.0]

"quinoline"

[-1.0, -1.0, -1.0, -1.0, -1.0, 9.16, -1.0, -1.0]

"sec-butylbenzene"

[1.4895, 1.4878, 0.0, 0.16, 40.35, 2.3446, 0.6, 0.0]

"sulfolane" / "tetrahydrothiophene-s,s-dioxide"

[1.4833, -1.0, 0.0, 0.88, 87.49, 43.962, 0.0, 0.0]

"tbp" / "tributyl phosphate" / "tributylphosphate"

[1.4224, 1.4215, 0.0, 1.21, 27.55, 8.1781, 0.0, 0.0]

"tea" / "triethylamine"

[1.401, 1.398, 0.0, 0.79, 29.1, 2.3832, 0.0, 0.0]

"tert-butylbenzene"

[1.4927, 1.4902, 0.0, 0.16, 39.78, 2.3447, 0.6, 0.0]

"tetrahydrofuran" / "thf"

[1.405, 1.4044, 0.0, 0.48, 39.44, 7.4257, 0.0, 0.0]

"tetralin"

[1.5413, 1.5392, 0.0, 0.19, 47.74, 2.771, 0.6, 0.0]

"thiophene"

[1.5289, 1.5268, 0.0, 0.15, 44.16, 2.727, 0.8, 0.0]

"thiophenol"

[1.5893, 1.58, 0.09, 0.16, 55.24, 4.2728, 0.857, 0.0]

"trans-decalin"

[1.4695, -1.0, 0.0, 0.0, 42.19, 2.1781, 0.0, 0.0]

"trichloroethene" / "trichloroethylene"

[1.4773, 1.4556, 0.08, 0.03, 41.45, 3.422, 0.0, 0.6]

"water"/"h2o"

[1.3328, 1.3323, 0.82, 0.35, -1.0, 78.355, -1.0, -1.0]

"xe" / "xenon"

[-1.0, -1.0, -1.0, -1.0, -1.0, 1.706, -1.0, -1.0]

"xylene" / "xylene-mixture"

[1.4995, 1.4969, 0.0, 0.16, 41.38, 2.3879, 0.75, 0.0],

用法示例#

溶剂化单点能计算#

以甲醛分子在水溶剂中的 CPCM 计算为例：

[ctrl]
    job_type =                  "energy"
    xc =                        "b3lyp"
    basis_path =                "def2-TZVP"
    auxbas_path =               "def2-universal-jkfit"
    solvent_model =             "CPCM"
    solvent =                   "water"
    spin =                       1

[geom]
    name = "HCHO"
    unit = "angstrom"
    position = '''
     C  0.000   0.000  -0.542
     O  0.000   0.000   0.677
     H  0.000   0.935  -1.082
     H  0.000  -0.935  -1.082
    '''

溶剂化梯度与结构优化#

溶剂化环境下的受力计算或结构优化与单点能计算的设置基本相同, 力计算的job_type关键词为"force", 结构优化关键词为"opt"

[ctrl]
    job_type =                  "opt"
    xc =                        "b3lyp"
    basis_path =                "def2-TZVP"
    auxbas_path =               "def2-universal-jkfit"
    solvent_model =             "CPCM"
    solvent =                   "water"
    spin =                       1

[geom]
    name = "HCHO"
    unit = "angstrom"
    position = '''
     C  0.000   0.000  -0.542
     O  0.000   0.000   0.677
     H  0.000   0.935  -1.082
     H  0.000  -0.935  -1.082
    '''