谈谈赝势基组的选用

Alina1874 · 发表于 Post on 2024-7-10 15:44:28

sobereva 发表于 2024-7-7 15:45
没自带的就自定义使用
详解Gaussian中混合基组、自定义基组和赝势基组的输入
http://sobereva.com/60

谢谢sob老师！！！

wilely · 发表于 Post on 2025-5-10 15:47:57

我计算金属有机晶体去除保持电荷平衡的阳离子后，带负电荷，我有有机部分用6-31+G(d,P),金属用SDD里面要加弥散吗？怎么加呢？

sobereva · 发表于 Post on 2025-5-10 16:18:36

wilely 发表于 2025-5-10 15:47
我计算金属有机晶体去除保持电荷平衡的阳离子后，带负电荷，我有有机部分用6-31+G(d,P),金属用SDD里面要加 ...

不用
金属一般不会带显著负电荷

wilely · 发表于 Post on 2025-5-10 16:28:13

本帖最后由 wilely 于 2025-5-10 16:32 编辑

sobereva 发表于 2025-5-10 16:18
不用
金属一般不会带显著负电荷

好的。谢谢。另外，由于去除了外界阳离子部分，带-5电荷，有一个单电子，做单点能计算时自旋多重度为2，这样HOMO与LUMO有两组，我看文献一般只一组（表述为只计算单重态），那我把电荷改为-4，多重度按照1来算可行吗，只是算HOMO/LUMO？

sobereva · 发表于 Post on 2025-5-10 16:47:19

wilely 发表于 2025-5-10 16:28
好的。谢谢。另外，由于去除了外界阳离子部分，带-5电荷，有一个单电子，做单点能计算时自旋多重度为2， ...

不能
非要只有一套轨道能量的话，就只能做ROKS计算。也没准文献里只给了alpha自旋的轨道能量。

wilely · 发表于 Post on 2025-5-10 17:34:21

sobereva 发表于 2025-5-10 16:47
不能
非要只有一套轨道能量的话，就只能做ROKS计算。也没准文献里只给了alpha自旋的轨道能量。

好的。另外，文献计算这类过渡金属氧化物光敏剂时都去掉阳离子K+，质子（晶体结构里面没显示出来H原子，但总的分子式推理去掉水后剩余有H），而且发现优化时候若没有质子，氧原子与金属的键长缩短了0.3埃，若在这几个氧原子上手动加上质子再优化键长与晶体结构一致，而且形成O-H的键长在0.95埃。做单点能计算得到这两种情形HOMO/LUMO会差距大吗？

sobereva · 发表于 Post on 2025-5-10 19:14:04

wilely 发表于 2025-5-10 17:34
好的。另外，文献计算这类过渡金属氧化物光敏剂时都去掉阳离子K+，质子（晶体结构里面没显示出来H原子， ...

可能差异明显

wilely · 发表于 Post on 2025-5-12 10:47:43

sobereva 发表于 2025-5-10 19:14
可能差异明显

这个有机过渡金属晶体，带-6电荷，最后算出来HOMO，LUMO都是正值，用B3lyp/有机部分用6-31+G(d,P),金属用SDD计算的，哪里出错了？我用其他软件已经优化好了，还是用Gaussian再重新优化？

sobereva · 发表于 Post on 2025-5-12 19:16:24

wilely 发表于 2025-5-12 10:47
这个有机过渡金属晶体，带-6电荷，最后算出来HOMO，LUMO都是正值，用B3lyp/有机部分用6-31+G(d,P),金属用 ...

那么多负电荷，如果不考虑环境因素（溶剂效应或晶体中周围的原子的势场等），体系可能处于严重不稳定状态

wilely · 发表于 Post on 2025-5-14 09:14:57

sobereva 发表于 2025-5-12 19:16
那么多负电荷，如果不考虑环境因素（溶剂效应或晶体中周围的原子的势场等），体系可能处于严重不稳定状态

我用vasp优化结构，能量和力是收敛的。我用gaussian 96核优化24h才走了2步。若用cp2k来优化，应该比较快把？还是怎么处理好？

Uus/pMeC6H4-/キ · 发表于 Post on 2025-5-20 14:27:19

今天意识到我还有好些细节没弄明白
1. 第四周期的原始版本def2系列全电子基组，算是考虑了还是没有考虑相对论效应的？
2. 在Gaussian里用混合基组，短周期已经安排了全电子基组，给第五六周期安排自带赝势的def2系列基组时，
(1) 关键词写“理论方法/gen”，末尾按普通全电子基组的格式定义；
(2) 关键词写“理论方法/gen”，末尾按赝势基组与赝势的格式定义；
(3) 关键词写“理论方法/genecp”，末尾按普通全电子基组的格式定义；
(4) 关键词写“理论方法/genecp”，末尾按赝势基组与赝势的格式定义；
哪种方法是正确的？
3. 镧系金属的SDD大核赝势把4f电子纳入了有效核势，那么
(1) 对于全空4f0、半满4f7、全满4f14以外的电子占据情况，4f轨道及其对应的原子电子密度不是球形对称的，那么相应赝势设计时有类似http://sobereva.com/113第8节所说的特意球对称化的处理吗？
(2) 有奇数个4f电子被赝化的情况要如何考虑自旋多重度的真实性呢？比如Nd同时有MWB49与MWB50两个版本的赝势，对于Nd3+而言前者保留了偶数个价电子，能考虑一、三、五等自旋多重度，而后者保留了奇数个价电子，能考虑二、四、六等自旋多重度，这样是否意味着前者不如后者真实？

顺便再标注个坑，今天看http://bbs.keinsci.com/thread-41751-1-1.html才知道对Gaussian而言，SDD赝势基组写在关键词那一行时默认是用的6D 10F型基函数，与def2系列、cc系列、6-311G（及其加弥散/极化的版本）等的5D 7F不一样，也与6-31G（及其加极化/弥散的版本）莫名其妙的6D 7F不一样。用gen定义混合基组又全部统一成5D 7F了。

sobereva · 发表于 Post on 2025-5-21 04:02:42

Uus/pMeC6H4-/キ发表于 2025-5-20 14:27
今天意识到我还有好些细节没弄明白
1. 第四周期的原始版本def2系列全电子基组，算是考虑了还是没有考虑相 ...

1 全电子基组自身没有考虑不考虑相对论效应一说，只能说是否适合结合某某相对论哈密顿做计算。def2前四周期基组不适合用于全电子相对论计算，但有变体适合

2 理论方法/genecp，前四周期元素照常指定def2全电子基组、之后周期的元素指定def2赝势基组，空一行，用赝势的元素指定def2标配的Stuttgart赝势

3 (1)这不牵扯球对称化的事。参考下文的细节
赝势的函数形式以及在量子化学程序中定义的方式
http://sobereva.com/188
(2)此时自旋多重度就跟f电子无关了，由实际描述的价电子决定。要求严格就用小核赝势版本

邢芳源 · 发表于 Post on 2026-7-1 09:58:58

我想问sob老师，我现在的体系是碱性磷酸酶的体系，它是一个同源二聚体，然后催化区的核心是由三核金属中心和关键残基构成，三核金属分别是锌，锌和镁，体系内有500多个原子，然后我现在选用的opt、fc和mk.com文件内的参数分别选的是# B3LYP/6-31G* Integral=(Grid=UltraFine) Opt SCF=(XQC,MaxCycle=512)
# B3LYP/6-31G* Freq Geom=AllCheckpoint Guess=Read
Integral=(Grid=UltraFine) IOp(7/33=1)和
# B3LYP/6-31G* Integral=(Grid=UltraFine) Opt Pop(MK,ReadRadii)
IOp(6/33=2,6/42=6)
我直接提交了一个跑高斯的脚本，用了6个CPU去跑，已经跑了两天了，这个small_opt的任务还没有跑完，想问一下老师是不是存在什么问题，是不是关于这个赝势基组选取的有问题

sobereva · 发表于 Post on 2026-7-1 17:04:32

邢芳源发表于 2026-7-1 09:58
我想问sob老师，我现在的体系是碱性磷酸酶的体系，它是一个同源二聚体，然后催化区的核心是由三核金属中心 ...

直接上传完整输入文件，说清楚并行核数（6个CPU指代不明）。500原子体系用DFT做几何优化耗时一定非常高，哪怕用很好的机子跑好几天也非常正常，且振动分析大概率没法做。应当要么进一步简化体系，要么用半经验级别的方法做opt freq

别写一堆乱七八糟的关键词，注意看
常见的多余的和被滥用的Gaussian关键词
http://sobereva.com/331（http://bbs.keinsci.com/thread-3460-1-1.html）

并且参考下文好好监控计算过程，别万一已经明显震荡了还傻等着白浪费时间
量子化学计算中帮助几何优化收敛的常用方法
http://sobereva.com/164

你这个体系不带色散校正完全离谱，认真看
谈谈“计算时是否需要加DFT-D3色散校正？”
http://sobereva.com/413
谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的
http://sobereva.com/557（http://bbs.keinsci.com/thread-17899-1-1.html）

顺带强烈建议好好看看此文
Multiwfn入门tips
http://sobereva.com/167

邢芳源 · 发表于 Post on 2026-7-2 20:59:55

sobereva 发表于 2026-7-1 17:04
直接上传完整输入文件，说清楚并行核数（6个CPU指代不明）。500原子体系用DFT做几何优化耗时一定非常高， ...

老师我是用MCPB方法来处理这个金属离子的，然后我的这个.in文件内容是这样的
# 指定拼装好的复合物文件
original_pdb Complex_perfect.pdb
# 文件前缀
group_name 1ED8_complex
# 扫描半径
cut_off 2.8
# 金属离子的序号
ion_ids  6559 6560 6570 13129 13130 13140
# 金属离子的 mol2 文件
ion_mol2files ZN.mol2 ZN.mol2 MG.mol2 ZN.mol2 ZN.mol2 MG.mol2
# 非标准残基的电荷和力场常数文件
naa_mol2files 4NP.mol2 WAT.mol2
frcmod_files 4NP.frcmod WAT.frcmod_file
# 量子化学软件
software_version g16
# 开启大体系优化
large_opt 1
它应该并不是整个500多原子去处理，是针对2.8埃范围内的原子去做的处理
然后我的opt,fc和mk.com文件的内容如下，
%Chk=1ED8_complex_small_opt.chk
%Mem=32GB
%NProcShared=6
# B3LYP/6-31G* Integral=(Grid=UltraFine) Opt SCF=(XQC,MaxCycle=512)

CLR

2  1
H       69.878 42.070 36.895
C       70.387 41.347 37.533
H       71.254 40.914 37.035
C       70.876 42.126 38.804
H       71.294 43.109 38.589
H       70.027 42.233 39.479
C       71.963 41.236 39.475
O       71.625 40.051 39.675
O       73.073 41.730 39.691
H       69.632 40.625 37.845
H       76.958 37.664 40.877
C       77.013 38.505 40.186
H       76.506 38.292 39.245
C       76.281 39.699 40.891
H       76.676 39.864 41.893
H       76.375 40.615 40.308
O       74.891 39.325 40.978
H       74.397 40.028 41.405
H       78.034 38.802 39.944
H       77.949 44.203 39.533
C       77.800 44.400 38.471
H       78.234 43.565 37.921
C       76.245 44.426 38.203
H       75.852 45.421 38.410
C       75.989 44.073 36.741
H       76.382 43.078 36.533
H       74.917 44.088 36.545
H       76.485 44.801 36.099
O       75.734 43.349 39.035
H       74.781 43.291 38.934
H       78.295 45.272 38.045
H       72.512 48.655 34.616
C       72.130 47.854 35.249
H       71.878 47.005 34.613
C       73.150 47.380 36.334
H       74.099 47.143 35.852
H       73.300 48.182 37.056
C       72.625 46.148 37.049
H       71.561 46.304 37.224
H       72.760 45.325 36.347
C       73.301 45.815 38.346
O       74.044 46.661 38.907
O       73.088 44.709 38.846
H       71.215 48.100 35.789
H       67.292 41.170 41.205
C       67.757 40.418 41.843
H       67.251 39.464 41.695
C       69.226 40.239 41.532
H       69.339 39.838 40.525
H       69.556 41.278 41.548
C       70.057 39.438 42.484
O       70.386 38.278 42.218
O       70.495 40.035 43.489
H       67.578 40.607 42.901
H       65.783 37.928 46.150
C       66.166 37.437 47.045
H       66.395 36.391 46.842
C       67.481 38.159 47.490
H       67.393 39.227 47.292
H       67.691 38.002 48.548
C       68.670 37.688 46.748
N       69.178 36.395 46.822
H       68.801 35.641 47.379
C       70.236 36.326 46.039
H       70.805 35.398 45.979
N       70.409 37.493 45.434
C       69.463 38.370 45.860
H       69.457 39.392 45.481
H       65.483 37.602 47.878
H       72.987 38.231 34.550
C       73.880 37.713 34.899
H       74.607 37.652 34.089
C       74.515 38.454 36.069
H       75.323 37.793 36.384
H       74.933 39.401 35.727
C       73.591 38.704 37.229
O       74.152 38.837 38.363
O       72.345 38.705 37.115
H       73.711 36.659 35.120
H       72.428 35.535 35.862
C       72.176 34.508 36.127
H       72.518 33.830 35.345
C       72.864 34.103 37.477
H       72.610 33.137 37.912
H       73.930 34.131 37.252
C       72.626 35.119 38.531
N       71.431 35.246 39.237
H       70.629 34.636 39.168
C       71.533 36.309 40.015
H       70.709 36.562 40.683
N       72.686 36.891 39.817
C       73.404 36.175 38.894
H       74.400 36.508 38.601
H       71.099 34.456 36.288
H       70.029 32.154 43.463
C       70.196 32.233 42.389
H       69.571 33.019 41.964
C       71.678 32.585 42.128
H       72.333 31.947 42.722
H       71.892 32.439 41.069
C       72.052 34.004 42.450
N       73.316 34.492 42.315
H       74.095 33.941 41.982
C       73.362 35.777 42.682
H       74.299 36.330 42.618
N       72.176 36.147 43.078
C       71.313 35.032 42.923
H       70.257 35.121 43.177
H       70.066 31.217 42.017
Zn       71.692 37.908 43.701
Zn       73.065 38.842 40.088
O       75.001 42.644 42.004
H       75.959 42.644 42.004
H       74.761 43.571 42.004
O       74.865 45.367 40.956
H       75.823 45.367 40.956
H       74.625 46.294 40.956
O       72.341 43.758 41.622
H       73.299 43.758 41.622
H       72.101 44.685 41.622
Mg       73.969 43.546 40.246
H       57.897 17.255 27.027
C       57.126 17.542 27.742
H       56.580 18.403 27.357
C       56.140 16.409 27.981
H       55.918 15.833 27.083
H       56.616 15.763 28.718
C       54.839 16.972 28.560
O       54.962 17.788 29.497
O       53.765 16.649 27.995
H       57.576 17.912 28.663
H       49.355 19.914 29.563
C       49.682 19.483 28.617
H       50.423 20.133 28.151
C       50.314 18.106 28.846
H       49.543 17.404 29.166
H       50.761 17.755 27.916
O       51.318 18.196 29.849
H       51.710 17.331 29.988
H       48.891 19.442 27.868
H       49.677 15.093 24.783
C       50.381 15.373 24.000
H       50.065 16.373 23.703
C       51.832 15.435 24.449
H       52.227 14.419 24.475
C       52.673 16.280 23.513
H       52.279 17.296 23.487
H       53.704 16.300 23.868
H       52.642 15.853 22.511
O       51.854 16.119 25.725
H       52.759 16.177 26.041
H       50.197 14.953 23.011
H       57.191 13.162 21.069
C       57.187 13.458 22.118
H       57.746 14.391 22.187
C       55.829 13.661 22.745
H       55.322 14.419 22.148
H       55.300 12.713 22.652
C       55.845 14.093 24.210
H       56.681 13.540 24.639
H       56.074 15.159 24.214
C       54.618 13.846 25.021
O       54.409 14.540 26.066
O       53.790 12.940 24.712
H       57.843 12.870 22.760
H       58.367 15.604 31.994
C       57.632 16.060 32.657
H       58.001 16.994 33.081
C       56.371 16.369 31.796
H       56.568 17.200 31.119
H       56.189 15.464 31.217
C       55.161 16.680 32.632
O       54.942 17.893 32.944
O       54.369 15.771 32.952
H       57.329 15.377 33.451
H       57.461 15.696 38.028
C       56.655 15.705 38.761
H       56.387 16.727 39.031
C       55.411 15.015 38.131
H       55.764 14.258 37.431
H       54.768 14.548 38.877
C       54.552 15.948 37.352
N       54.001 17.081 37.881
H       54.130 17.351 38.846
C       53.311 17.734 36.988
H       52.800 18.664 37.238
N       53.383 17.063 35.851
C       54.181 15.949 36.053
H       54.394 15.274 35.224
H       56.928 15.096 39.623
H       55.681 22.108 26.066
C       54.665 22.485 26.179
H       54.358 23.036 25.290
C       53.730 21.311 26.368
H       52.747 21.760 26.512
H       53.718 20.690 25.472
C       54.075 20.457 27.568
O       53.138 19.815 28.123
O       55.247 20.463 28.011
H       54.584 23.252 26.949
H       55.386 23.755 28.533
C       55.362 24.510 29.318
H       55.269 25.494 28.859
C       54.175 24.304 30.293
H       54.291 24.894 31.202
H       53.234 24.565 29.809
C       54.052 22.865 30.726
N       54.741 22.290 31.770
H       55.372 22.777 32.390
C       54.435 20.990 31.823
H       54.892 20.328 32.558
N       53.551 20.751 30.877
C       53.292 21.886 30.199
H       52.569 21.881 29.383
H       56.248 24.330 29.926
H       54.033 22.502 37.054
C       54.343 23.060 36.171
H       55.207 22.591 35.700
C       53.171 23.068 35.158
H       52.270 23.427 35.656
H       53.408 23.723 34.320
C       52.834 21.733 34.576
N       51.776 21.595 33.673
H       51.174 22.345 33.365
C       51.697 20.326 33.294
H       50.950 20.014 32.564
N       52.614 19.643 33.930
C       53.365 20.503 34.721
H       54.204 20.118 35.301
H       54.522 24.102 36.438
Zn       53.037 17.638 33.698
Zn       53.324 18.861 29.886
O       51.440 14.790 28.521
H       52.398 14.790 28.521
H       51.200 15.717 28.521
O       51.951 13.072 26.714
H       52.909 13.072 26.714
H       51.711 13.999 26.714
O       54.118 13.871 28.892
H       55.076 13.871 28.892
H       53.878 14.798 28.892
Mg       52.939 14.885 27.237
P       73.857 41.469 43.970
O       74.235 41.909 45.472
O       74.989 41.776 43.067
O       72.550 42.274 43.487
O       73.557 39.887 43.934
C       73.574 41.066 46.308
C       72.271 41.347 46.691
C       71.600 40.484 47.536
C       72.231 39.347 48.008
C       73.531 39.068 47.631
C       74.204 39.924 46.782
N       71.511 38.428 48.918
O       71.893 37.279 49.050
O       70.536 38.820 49.534
H       71.778 42.235 46.323
H       70.584 40.700 47.832
H       74.021 38.179 48.001
H       75.220 39.705 46.488

-------------------------------------------------------------------------------------------------------------------------------
%Chk=1ED8_complex_small_opt.chk
%Mem=32GB
%NProcShared=6
# B3LYP/6-31G* Freq Geom=AllCheckpoint Guess=Read
Integral=(Grid=UltraFine) IOp(7/33=1)

------------------------------------------------------------------------------------------------------------------
%Chk=1ED8_complex_large_mk.chk
%Mem=32GB
%NProcShared=6
# B3LYP/6-31G* Integral=(Grid=UltraFine) Opt Pop(MK,ReadRadii)
IOp(6/33=2,6/42=6)

CLR

2  1
H    0 69.377 43.062 33.753
C    -1 68.640 42.962 34.550
H    0 68.490 43.888 35.106
H    0 67.678 42.593 34.193
C    -1 69.267 41.906 35.491
O    -1 69.434 40.761 35.063
N    -1 69.691 42.334 36.662
H    0 69.515 43.258 37.031
C    -1 70.387 41.347 37.533
H    0 71.254 40.914 37.035
C    -1 70.876 42.126 38.804
H    0 71.294 43.109 38.589
H    0 70.027 42.233 39.479
C    -1 71.963 41.236 39.475
O    -1 71.625 40.051 39.675
O    -1 73.073 41.730 39.691
C    -1 69.319 40.326 37.974
O    -1 68.258 40.774 38.459
N    -1 69.561 39.067 37.729
H    0 70.426 38.843 37.258
C    -1 68.680 37.989 38.085
H    0 69.253 37.065 38.005
H    0 68.385 38.144 39.123
H    0 67.784 37.905 37.470
H    0 77.455 34.117 41.265
C    -1 77.155 35.039 41.763
H    0 76.073 34.991 41.890
H    0 77.611 35.236 42.733
C    -1 77.331 36.179 40.762
O    -1 77.774 35.924 39.625
N    -1 76.939 37.380 41.110
H    0 76.575 37.545 42.037
C    -1 77.013 38.505 40.186
H    0 76.506 38.292 39.245
C    -1 76.281 39.699 40.891
H    0 76.676 39.864 41.893
H    0 76.375 40.615 40.308
O    -1 74.891 39.325 40.978
H    0 74.397 40.028 41.405
C    -1 78.420 38.914 39.853
O    -1 78.683 39.624 38.882
N    -1 79.376 38.528 40.716
H    0 79.206 37.952 41.528
C    -1 80.744 39.029 40.488
H    0 80.721 40.051 40.109
H    0 81.263 39.024 41.447
H    0 81.269 38.428 39.746
H    0 78.904 44.127 42.637
C    -1 79.320 43.513 41.838
H    0 80.307 43.855 42.148
H    0 79.250 42.440 42.020
C    -1 79.198 43.915 40.426
O    -1 80.208 43.962 39.663
N    -1 77.998 44.138 39.881
H    0 77.183 44.016 40.464
C    -1 77.800 44.400 38.471
H    0 78.234 43.565 37.921
C    -1 76.245 44.426 38.203
H    0 75.852 45.421 38.410
C    -1 75.989 44.073 36.741
H    0 76.382 43.078 36.533
H    0 74.917 44.088 36.545
H    0 76.485 44.801 36.099
O    -1 75.734 43.349 39.035
H    0 74.781 43.291 38.934
C    -1 78.467 45.575 37.897
O    -1 79.193 45.545 36.885
N    -1 78.292 46.770 38.527
H    0 77.579 47.039 39.306
H    0 78.582 48.742 38.532
C    -1 79.065 47.887 38.058
H    0 78.945 47.929 36.975
H    0 80.125 47.828 38.304
H    0 74.112 49.678 31.770
C    -1 73.283 50.023 32.388
H    0 73.621 50.843 33.022
H    0 72.492 50.391 31.735
C    -1 72.715 48.807 33.111
O    -1 72.357 47.816 32.472
N    -1 72.624 48.891 34.430
H    0 72.949 49.738 34.874
C    -1 72.130 47.854 35.249
H    0 71.878 47.005 34.613
C    -1 73.150 47.380 36.334
H    0 74.099 47.143 35.852
H    0 73.300 48.182 37.056
C    -1 72.625 46.148 37.049
H    0 71.561 46.304 37.224
H    0 72.760 45.325 36.347
C    -1 73.301 45.815 38.346
O    -1 74.044 46.661 38.907
O    -1 73.088 44.709 38.846
C    -1 70.840 48.201 36.010
O    -1 70.839 49.151 36.802
N    -1 69.854 47.358 35.798
H    0 69.987 46.745 35.007
C    -1 68.640 47.231 36.564
H    0 68.336 48.194 36.974
H    0 67.834 46.827 35.951
C    -1 68.922 46.260 37.723
O    -1 68.899 45.033 37.547
N    -1 69.487 46.812 38.783
H    0 69.588 47.817 38.801
C    -1 70.092 46.049 39.836
H    0 70.605 45.246 39.306
H    0 70.837 46.668 40.336
C    -1 69.174 45.406 40.827
O    -1 69.537 44.348 41.408
N    -1 68.014 45.980 41.102
H    0 67.827 46.884 40.693
C    -1 67.151 45.517 42.171
H    0 67.733 44.892 42.849
H    0 66.719 46.340 42.740
C    -1 66.179 44.457 41.829
O    -1 65.416 43.946 42.688
N    -1 66.178 43.999 40.569
H    0 66.709 44.429 39.825
C    -1 65.338 42.811 40.243
H    0 64.281 42.907 40.493
H    0 65.442 42.607 39.177
C    -1 65.818 41.653 41.079
O    -1 65.131 40.992 41.857
N    -1 67.150 41.399 41.011
H    0 67.710 41.825 40.286
C    -1 67.757 40.418 41.843
H    0 67.251 39.464 41.695
C    -1 69.226 40.239 41.532
H    0 69.339 39.838 40.525
H    0 69.556 41.278 41.548
C    -1 70.057 39.438 42.484
O    -1 70.386 38.278 42.218
O    -1 70.495 40.035 43.489
C    -1 67.506 40.684 43.329
O    -1 67.127 39.740 44.010
N    -1 67.716 41.890 43.818
H    0 67.994 42.649 43.213
C    -1 67.678 42.134 45.279
H    0 68.334 41.441 45.805
H    0 68.023 43.151 45.467
C    -1 66.320 41.842 45.841
O    -1 66.141 41.237 46.893
N    -1 65.292 42.236 45.074
H    0 65.451 42.860 44.296
C    -1 63.929 41.942 45.449
H    0 63.812 42.030 46.529
H    0 63.248 42.644 44.967
C    -1 63.526 40.512 45.265
O    -1 62.671 39.993 45.999
N    -1 64.127 39.813 44.293
H    0 64.721 40.276 43.621
C    -1 63.913 38.358 44.153
H    0 62.852 38.124 44.066
H    0 64.417 38.033 43.243
C    -1 64.454 37.653 45.371
O    -1 63.873 36.743 45.984
N    -1 65.653 38.095 45.845
H    0 66.147 38.903 45.494
C    -1 66.166 37.437 47.045
H    0 66.395 36.391 46.842
C    -1 67.481 38.159 47.490
H    0 67.393 39.227 47.292
H    0 67.691 38.002 48.548
C    -1 68.670 37.688 46.748
N    -1 69.178 36.395 46.822
H    0 68.801 35.641 47.379
C    -1 70.236 36.326 46.039
H    0 70.805 35.398 45.979
N    -1 70.409 37.493 45.434
C    -1 69.463 38.370 45.860
H    0 69.457 39.392 45.481
C    -1 65.191 37.673 48.235
O    -1 65.132 36.820 49.117
N    -1 64.601 38.843 48.268
H    0 64.809 39.476 47.509
C    -1 63.742 39.313 49.342
H    0 64.201 38.971 50.269
H    0 63.687 40.401 49.362
H    0 62.734 38.902 49.295
H    0 70.812 38.985 31.778
C    -1 70.894 38.955 32.864
H    0 70.870 39.916 33.377
H    0 70.073 38.341 33.235
C    -1 72.217 38.235 33.221
O    -1 72.710 37.487 32.364
N    -1 72.684 38.407 34.432
H    0 72.280 39.117 35.026
C    -1 73.880 37.713 34.899
H    0 74.607 37.652 34.089
C    -1 74.515 38.454 36.069
H    0 75.323 37.793 36.384
H    0 74.933 39.401 35.727
C    -1 73.591 38.704 37.229
O    -1 74.152 38.837 38.363
O    -1 72.345 38.705 37.115
C    -1 73.647 36.263 35.203
O    -1 74.572 35.437 35.062
N    -1 72.513 35.879 35.773
H    0 71.820 36.598 35.927
C    -1 72.176 34.508 36.127
H    0 72.518 33.830 35.345
C    -1 72.864 34.103 37.477
H    0 72.610 33.137 37.912
H    0 73.930 34.131 37.252
C    -1 72.626 35.119 38.531
N    -1 71.431 35.246 39.237
H    0 70.629 34.636 39.168
C    -1 71.533 36.309 40.015
H    0 70.709 36.562 40.683
N    -1 72.686 36.891 39.817
C    -1 73.404 36.175 38.894
H    0 74.400 36.508 38.601
C    -1 70.633 34.434 36.358
O    -1 69.990 35.487 36.288
N    -1 70.109 33.247 36.507
H    0 70.712 32.471 36.274
C    -1 68.709 32.967 36.818
H    0 68.145 33.755 36.318
H    0 68.378 32.003 36.432
H    0 68.521 33.093 37.884
H    0 67.808 31.888 46.396
C    -1 68.734 31.706 45.851
H    0 69.540 32.342 46.216
H    0 69.011 30.665 46.016
C    -1 68.749 31.958 44.367
O    -1 67.752 31.821 43.680
N    -1 69.971 32.127 43.833
H    0 70.776 32.070 44.440
C    -1 70.196 32.233 42.389
H    0 69.571 33.019 41.964
C    -1 71.678 32.585 42.128
H    0 72.333 31.947 42.722
H    0 71.892 32.439 41.069
C    -1 72.052 34.004 42.450
N    -1 73.316 34.492 42.315
H    0 74.095 33.941 41.982
C    -1 73.362 35.777 42.682
H    0 74.299 36.330 42.618
N    -1 72.176 36.147 43.078
C    -1 71.313 35.032 42.923
H    0 70.257 35.121 43.177
C    -1 70.010 30.778 41.856
O    -1 70.226 29.807 42.607
N    -1 69.628 30.657 40.616
H    0 69.313 31.477 40.117
C    -1 69.514 29.382 39.970
H    0 69.970 28.644 40.630
H    0 68.493 29.069 39.750
H    0 70.127 29.350 39.069
Zn    -1 71.692 37.908 43.701
Zn    -1 73.065 38.842 40.088
O    -1 75.001 42.644 42.004
H    0 75.959 42.644 42.004
H    0 74.761 43.571 42.004
O    -1 74.865 45.367 40.956
H    0 75.823 45.367 40.956
H    0 74.625 46.294 40.956
O    -1 72.341 43.758 41.622
H    0 73.299 43.758 41.622
H    0 72.101 44.685 41.622
Mg    -1 73.969 43.546 40.246
H    0 59.673 18.020 24.298
C    -1 60.003 17.654 25.270
H    0 60.058 16.565 25.279
H    0 60.976 18.069 25.532
C    -1 58.970 18.110 26.308
O    -1 58.873 19.253 26.649
N    -1 58.162 17.156 26.782
H    0 58.167 16.206 26.439
C    -1 57.126 17.542 27.742
H    0 56.580 18.403 27.357
C    -1 56.140 16.409 27.981
H    0 55.918 15.833 27.083
H    0 56.616 15.763 28.718
C    -1 54.839 16.972 28.560
O    -1 54.962 17.788 29.497
O    -1 53.765 16.649 27.995
C    -1 57.753 18.058 29.026
O    -1 58.548 17.347 29.658
N    -1 57.490 19.321 29.330
H    0 56.895 19.817 28.682
C    -1 57.971 20.020 30.476
H    0 57.383 20.932 30.578
H    0 57.807 19.383 31.345
H    0 59.027 20.283 30.423
H    0 48.417 22.856 31.474
C    -1 48.580 21.778 31.457
H    0 49.499 21.612 32.020
H    0 47.804 21.125 31.857
C    -1 48.965 21.328 30.018
O    -1 49.030 22.184 29.141
N    -1 49.246 20.058 29.879
H    0 49.245 19.468 30.699
C    -1 49.682 19.483 28.617
H    0 50.423 20.133 28.151
C    -1 50.314 18.106 28.846
H    0 49.543 17.404 29.166
H    0 50.761 17.755 27.916
O    -1 51.318 18.196 29.849
H    0 51.710 17.331 29.988
C    -1 48.590 19.426 27.584
O    -1 48.832 19.340 26.383
N    -1 47.322 19.482 28.030
H    0 47.021 19.631 28.982
C    -1 46.261 19.364 26.949
H    0 46.470 18.655 26.148
H    0 45.370 19.033 27.483
H    0 46.071 20.336 26.494
H    0 47.557 13.771 26.624
C    -1 47.369 14.740 26.162
H    0 46.382 14.438 25.811
H    0 47.251 15.560 26.870
C    -1 48.140 15.115 24.945
O    -1 47.575 15.597 23.928
N    -1 49.466 15.009 25.018
H    0 49.808 14.938 25.966
C    -1 50.381 15.373 24.000
H    0 50.065 16.373 23.703
C    -1 51.832 15.435 24.449
H    0 52.227 14.419 24.475
C    -1 52.673 16.280 23.513
H    0 52.279 17.296 23.487
H    0 53.704 16.300 23.868
H    0 52.642 15.853 22.511
O    -1 51.854 16.119 25.725
H    0 52.759 16.177 26.041
C    -1 50.131 14.801 22.653
O    -1 49.879 15.521 21.672
N    -1 50.127 13.479 22.511
H    0 50.318 12.713 23.262
H    0 50.146 11.868 21.291
C    -1 49.792 12.895 21.202
H    0 50.282 13.476 20.421
H    0 48.714 12.904 21.039
H    0 57.115 13.847 17.679
C    -1 57.642 13.176 18.358
H    0 57.175 12.195 18.448
H    0 58.673 13.042 18.030
C    -1 57.677 13.799 19.765
O    -1 58.116 14.958 19.899
N    -1 57.192 13.071 20.745
H    0 56.631 12.277 20.469
C    -1 57.187 13.458 22.118
H    0 57.746 14.391 22.187
C    -1 55.829 13.661 22.745
H    0 55.322 14.419 22.148
H    0 55.300 12.713 22.652
C    -1 55.845 14.093 24.210
H    0 56.681 13.540 24.639
H    0 56.074 15.159 24.214
C    -1 54.618 13.846 25.021
O    -1 54.409 14.540 26.066
O    -1 53.790 12.940 24.712
C    -1 58.107 12.634 23.019
O    -1 57.935 11.427 23.167
N    -1 59.007 13.324 23.709
H    0 59.109 14.281 23.404
C    -1 59.824 12.865 24.808
H    0 60.018 11.795 24.738
H    0 60.771 13.404 24.851
C    -1 59.033 13.145 26.090
O    -1 59.123 14.201 26.717
N    -1 58.053 12.287 26.326
H    0 57.982 11.464 25.745
C    -1 57.042 12.510 27.311
H    0 56.681 13.513 27.084
H    0 56.236 11.800 27.126
C    -1 57.385 12.447 28.746
O    -1 56.707 13.030 29.615
N    -1 58.353 11.588 29.105
H    0 58.663 10.894 28.440
C    -1 58.623 11.361 30.510
H    0 57.774 11.735 31.082
H    0 58.782 10.314 30.767
C    -1 59.503 12.359 31.170
O    -1 59.772 12.345 32.368
N    -1 59.969 13.369 30.397
H    0 59.870 13.416 29.393
C    -1 60.717 14.445 31.078
H    0 61.580 14.031 31.599
H    0 61.050 15.204 30.370
C    -1 59.822 15.065 32.156
O    -1 60.191 15.088 33.331
N    -1 58.628 15.442 31.758
H    0 58.364 15.267 30.799
C    -1 57.632 16.060 32.657
H    0 58.001 16.994 33.081
C    -1 56.371 16.369 31.796
H    0 56.568 17.200 31.119
H    0 56.189 15.464 31.217
C    -1 55.161 16.680 32.632
O    -1 54.942 17.893 32.944
O    -1 54.369 15.771 32.952
C    -1 57.209 15.107 33.765
O    -1 57.003 15.517 34.893
N    -1 57.027 13.838 33.421
H    0 57.090 13.535 32.460
C    -1 56.526 12.887 34.418
H    0 55.681 13.331 34.944
H    0 56.199 11.955 33.958
C    -1 57.519 12.710 35.553
O    -1 57.174 12.632 36.744
N    -1 58.786 12.656 35.204
H    0 59.078 12.708 34.239
C    -1 59.826 12.454 36.244
H    0 59.499 11.741 37.001
H    0 60.707 12.051 35.745
C    -1 60.146 13.730 36.984
O    -1 60.505 13.716 38.165
N    -1 59.937 14.858 36.307
H    0 59.735 14.843 35.317
C    -1 60.027 16.166 36.983
H    0 61.002 16.272 37.458
H    0 59.902 16.973 36.261
C    -1 58.937 16.216 38.060
O    -1 59.156 16.698 39.156
N    -1 57.741 15.693 37.773
H    0 57.586 15.215 36.897
C    -1 56.655 15.705 38.761
H    0 56.387 16.727 39.031
C    -1 55.411 15.015 38.131
H    0 55.764 14.258 37.431
H    0 54.768 14.548 38.877
C    -1 54.552 15.948 37.352
N    -1 54.001 17.081 37.881
H    0 54.130 17.351 38.846
C    -1 53.311 17.734 36.988
H    0 52.800 18.664 37.238
N    -1 53.383 17.063 35.851
C    -1 54.181 15.949 36.053
H    0 54.394 15.274 35.224
C    -1 57.044 14.838 39.987
O    -1 56.701 15.221 41.127
N    -1 57.653 13.722 39.738
H    0 57.792 13.514 38.759
C    -1 58.117 12.757 40.720
H    0 57.325 12.582 41.449
H    0 58.324 11.822 40.200
H    0 59.011 13.069 41.260
H    0 58.837 22.657 24.334
C    -1 58.315 22.153 25.147
H    0 58.259 21.087 24.926
H    0 58.839 22.286 26.094
C    -1 56.875 22.689 25.291
O    -1 56.552 23.768 24.813
N    -1 56.058 21.968 26.024
H    0 56.269 21.047 26.380
C    -1 54.665 22.485 26.179
H    0 54.358 23.036 25.290
C    -1 53.730 21.311 26.368
H    0 52.747 21.760 26.512
H    0 53.718 20.690 25.472
C    -1 54.075 20.457 27.568
O    -1 53.138 19.815 28.123
O    -1 55.247 20.463 28.011
C    -1 54.554 23.530 27.228
O    -1 53.700 24.442 27.171
N    -1 55.394 23.505 28.273
H    0 56.140 22.824 28.286
C    -1 55.362 24.510 29.318
H    0 55.269 25.494 28.859
C    -1 54.175 24.304 30.293
H    0 54.291 24.894 31.202
H    0 53.234 24.565 29.809
C    -1 54.052 22.865 30.726
N    -1 54.741 22.290 31.770
H    0 55.372 22.777 32.390
C    -1 54.435 20.990 31.823
H    0 54.892 20.328 32.558
N    -1 53.551 20.751 30.877
C    -1 53.292 21.886 30.199
H    0 52.569 21.881 29.383
C    -1 56.638 24.251 30.194
O    -1 57.277 23.221 29.944
N    -1 56.822 25.113 31.148
H    0 56.382 26.008 30.990
C    -1 57.883 25.038 32.106
H    0 58.487 24.473 31.396
H    0 58.434 25.932 32.398
H    0 57.672 24.344 32.919
H    0 54.540 21.058 40.332
C    -1 53.935 21.647 39.642
H    0 53.103 21.055 39.262
H    0 53.534 22.512 40.171
C    -1 54.675 22.190 38.426
O    -1 55.820 22.662 38.534
N    -1 53.932 22.319 37.343
H    0 53.000 21.930 37.361
C    -1 54.343 23.060 36.171
H    0 55.207 22.591 35.700
C    -1 53.171 23.068 35.158
H    0 52.270 23.427 35.656
H    0 53.408 23.723 34.320
C    -1 52.834 21.733 34.576
N    -1 51.776 21.595 33.673
H    0 51.174 22.345 33.365
C    -1 51.697 20.326 33.294
H    0 50.950 20.014 32.564
N    -1 52.614 19.643 33.930
C    -1 53.365 20.503 34.721
H    0 54.204 20.118 35.301
C    -1 54.596 24.532 36.548
O    -1 54.023 25.018 37.559
N    -1 55.384 25.218 35.771
H    0 55.897 24.791 35.013
C    -1 55.554 26.695 36.004
H    0 54.861 26.983 36.794
H    0 56.570 26.907 36.338
H    0 55.348 27.197 35.059
Zn    -1 53.037 17.638 33.698
Zn    -1 53.324 18.861 29.886
O    -1 51.440 14.790 28.521
H    0 52.398 14.790 28.521
H    0 51.200 15.717 28.521
O    -1 51.951 13.072 26.714
H    0 52.909 13.072 26.714
H    0 51.711 13.999 26.714
O    -1 54.118 13.871 28.892
H    0 55.076 13.871 28.892
H    0 53.878 14.798 28.892
Mg    -1 52.939 14.885 27.237
P    -1 73.857 41.469 43.970
O    -1 74.235 41.909 45.472
O    -1 74.989 41.776 43.067
O    -1 72.550 42.274 43.487
O    -1 73.557 39.887 43.934
C    -1 73.574 41.066 46.308
C    -1 72.271 41.347 46.691
C    -1 71.600 40.484 47.536
C    -1 72.231 39.347 48.008
C    -1 73.531 39.068 47.631
C    -1 74.204 39.924 46.782
N    -1 71.511 38.428 48.918
O    -1 71.893 37.279 49.050
O    -1 70.536 38.820 49.534
H    0 71.778 42.235 46.323
H    0 70.584 40.700 47.832
H    0 74.021 38.179 48.001
H    0 75.220 39.705 46.488

Mg 1.373
Zn 1.373

Mg 1.373
Zn 1.373

然后谢谢老师，我会看这些你给推荐的这些内容再研究的

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[量化理论] 谈谈赝势基组的选用

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