简单量子化学问题答疑专帖（旧版，已关帖）

小书童 · 发表于 Post on 2015-11-15 14:33:23

sobereva 发表于 2015-11-11 17:50
看要求
一般精度，Hg用Lanl2DZ，其它用6-31G*就够
要好点结果，Hg用Lanl2TZ或SDD，其它用6-311G**或稍 ...

老师能量计算用什么方法合适呢？不到30个原子，Hg含有四个

sobereva · 发表于 Post on 2015-11-15 19:30:45

suifeng 发表于 2015-11-15 13:33
谢谢老师，还有个问题 Alpha occ. eigenvalues -- -0.53972 -0.53938 -0.53698 -0.52338 -0.52070 ...

用saveNTO时这里的输出才是对应NTO的本征值。这里输出的是chk里的轨道信息，你只用NTO关键词的话NTO轨道信息只是输出到输出文件里，并没有存到chk里。

sobereva · 发表于 Post on 2015-11-15 19:31:53

小书童发表于 2015-11-15 14:33
老师能量计算用什么方法合适呢？不到30个原子，Hg含有四个

什么合适都说了
看你机子好坏决定用我说的哪个级别

小书童 · 发表于 Post on 2015-11-15 20:45:47

sobereva 发表于 2015-11-15 19:31
什么合适都说了
看你机子好坏决定用我说的哪个级别

老师您回答不是基组吗？我想问方法B3LYP MP2之类的。

sobereva · 发表于 Post on 2015-11-15 21:06:40

小书童发表于 2015-11-15 20:45
老师您回答不是基组吗？我想问方法B3LYP MP2之类的。

简谈量子化学计算中DFT泛函的选择
http://sobereva.com/272

MP2无益

suifeng · 发表于 Post on 2015-11-16 10:22:01

sobereva 发表于 2015-11-15 19:30
用saveNTO时这里的输出才是对应NTO的本征值。这里输出的是chk里的轨道信息，你只用NTO关键词的话NTO轨 ...

谢谢老师

lp2014 · 发表于 Post on 2015-11-16 15:05:47

用PBE0 6-31G（d，p）做结构优化，没有虚频，用CAM-B3LYP 6-31G（d，p）++做td并加入溶剂效应，计算出现L502错误
SCF Done:  E(RCAM-B3LYP) =  -2949.39869616    A.U. after  129 cycles
         NFock=128  Conv=0.15D-05    -V/T= 2.0075
Convergence failure -- run terminated.
Error termination via Lnk1e in /share/apps/gauss/g09d01/g09/l502.exe at Tue Nov 17 07:20:42 2015.
Job cpu time:    2 days 22 hours 43 minutes 43.9 seconds.
File lengths (MBytes):  RWF= 1516 Int=    0 D2E=    0 Chk=    24 Scr=    1
必须在opt时也加弥散函数才不报错吗？谢谢

liyuanhe211 · 发表于 Post on 2015-11-16 15:19:06

lp2014 发表于 2015-11-16 15:05
用PBE0 6-31G（d，p）做结构优化，没有虚频，用CAM-B3LYP 6-31G（d，p）++做td并加入溶剂效应，计算出现L50 ...

解决SCF不收敛问题的方法
http://sobereva.com/61

lp2014 · 发表于 Post on 2015-11-16 16:17:54

liyuanhe211 发表于 2015-11-16 15:19
解决SCF不收敛问题的方法
http://sobereva.com/61

谢谢，我刚才已经认真学习过了，但是上面提到的是opt所用，为了达到优化稳定结构，我已经在PBE0 6-31G(d，p)得到稳定的结构，以此为基础进行td计算，cam-b3lyp 6-31++G（d，p）下出现L502错误，这该如何解决？需要用PBE0 6-31++g(d,p)重新优化结构吗？

sobereva · 发表于 Post on 2015-11-16 23:30:15

lp2014 发表于 2015-11-16 16:17
谢谢，我刚才已经认真学习过了，但是上面提到的是opt所用，为了达到优化稳定结构，我已经在PBE0 6-31G(d ...

opt和TD这两步完全没有直接关系。
你现在是在优化好的结构基础上做TD之前的SCF步骤不收敛，就是按照398L的做法解决。这不是你优化结构的问题，也更不需要重新优化。
我也不清楚你算什么体系，弥散函数总是容易造成不收敛，所以如果你没有特殊必要用弥散函数（算里德堡激发才需要），又想基组比6-31G**更好，用6-311G**或者TZVP明显是好得多的选择，结果比你加弥散更好，而且明显更容易收敛。

ccccn345 · 发表于 Post on 2015-11-17 14:44:17

老师，一个概念问题理解的不是很清楚：在高斯计算中，第一性原理和量子化学的具体算法区别体现是什么？

我Google了一些人的说法，大概是物理上常说的第一性原理就是化学的ab initio，基于薛定谔方程的从头计算，比如MP2；量子化学是半经验的化学计算，比如b3lyp引入了一些经验参数。但是HF，DFT这些就众说纷纭了，我不知道这些算是哪一种？具体的哪些算法。泛函等属于第一性原理，哪些属于量子化学呢？

小和尚 · 发表于 Post on 2015-11-17 16:54:55

管理员注：回复在405楼

输入文件：
%chk=lz.chk
%mem=1200MB
%nprocshared=4
#p b3lyp/genecp pop=nboread

lz

0 1
Sm                8.15480000 1.30120000 8.14560000
O                7.61570000 -0.86110000 9.48310000
O                6.11850000 -0.26920000 8.03910000
O                5.81720000 -2.06930000 9.21630000
O                6.57140000 1.69590000 10.10450000
O                7.60260000 3.48290000 9.47430000
O                6.01450000 3.62460000 10.95850000
O                10.32200000 2.44470000 8.84190000
O                9.37430000 1.35190000 10.43590000
O                11.37170000 2.16650000 10.71380000
N                6.49970000 -1.08780000 8.92040000
N                6.71340000 2.95270000 10.19670000
N                10.38520000 1.99440000 10.01590000
O                8.69400000 -0.86110000 6.80810000
O                10.19110000 -0.26920000 8.25220000
O                10.49250000 -2.06930000 7.07500000
O                9.73830000 1.69590000 6.18680000
O                8.70710000 3.48290000 6.81690000
O                10.29510000 3.62460000 5.33280000
O                5.98770000 2.44470000 7.44930000
O                6.93540000 1.35190000 5.85540000
O                4.93800000 2.16650000 5.57750000
N                9.81000000 -1.08780000 7.37080000
N                9.59630000 2.95270000 6.09460000
N                5.92450000 1.99440000 6.27540000
Sm                1.63790000 2.52970000 16.29130000
O                1.76020000 0.56670000 14.60580000
O                0.02160000 1.82750000 14.36920000
O                0.47390000 0.30960000 12.86490000
O                2.44120000 3.28460000 13.95410000
O                3.18580000 4.49580000 15.57510000
O                3.94590000 4.81360000 13.55820000
O                0.23250000 4.50290000 15.41930000
O                -1.81110000 4.91480000 16.06250000
O                -0.76020000 3.15100000 16.77510000
N                0.74220000 0.88140000 13.92280000
N                3.20250000 4.20640000 14.34310000
N                -0.81310000 4.21250000 16.08760000
O                1.51560000 4.49280000 17.97670000
O                3.25420000 3.23200000 18.21330000
O                2.80180000 4.74980000 19.71760000
O                0.83460000 1.77490000 18.62840000
O                0.08990000 0.56360000 17.00740000
O                -0.67020000 0.24590000 19.02430000
O                3.04330000 0.55650000 17.16320000
O                5.08680000 0.14470000 16.52000000
O                4.03600000 1.90840000 15.80740000
N                2.53360000 4.17810000 18.65970000
N                0.07320000 0.85300000 18.23940000
N                4.08890000 0.84700000 16.49490000
N                7.42130000 3.17130000 15.62790000
N                9.05550000 2.68560000 14.31120000
C                8.68570000 2.75440000 15.59530000
C                6.98510000 3.36760000 14.33730000
H                6.12180000 3.66200000 14.07560000
C                8.00040000 3.06810000 13.52400000
H                7.99460000 3.11260000 12.57360000
C                9.53360000 2.43970000 16.76010000
H                10.06440000 3.22790000 17.00160000
H                10.13400000 1.69800000 16.53560000
H                8.96780000 2.18270000 17.51640000
C                6.63620000 3.34430000 16.84910000
H                6.47740000 2.47000000 17.26220000
H                5.77810000 3.76420000 16.63010000
H                7.12960000 3.91500000 17.47400000
C                10.36710000 2.27070000 13.81990000
H                11.02090000 2.97900000 13.99420000
H                10.31740000 2.10370000 12.85380000
H                10.64350000 1.45000000 14.27770000
N                1.53380000 2.49230000 10.48020000
N                2.38190000 1.06960000 9.11430000
C                1.23350000 1.49960000 9.65450000
C                2.88690000 2.70280000 10.47360000
H                3.36210000 3.35340000 10.97700000
C                3.41470000 1.81230000 9.61640000
H                4.33420000 1.71620000 9.40010000
C                -0.11570000 0.94510000 9.40040000
H                -0.38910000 0.38960000 10.15920000
H                -0.09640000 0.39970000 8.58550000
H                -0.75460000 1.67970000 9.28600000
C                0.56450000 3.28160000 11.24940000
H                -0.13260000 3.61950000 10.64800000
H                1.02210000 4.03640000 11.67430000
H                0.15560000 2.71690000 11.93820000
C                2.52670000 0.01320000 8.11170000
H                2.16690000 -0.82670000 8.46820000
H                3.47470000 -0.10320000 7.89470000
H                2.03400000 0.26210000 7.30170000
N                4.87310000 9.65040000 12.55760000
N                5.72550000 7.70760000 12.22010000
C                6.02320000 8.96540000 12.55530000
C                3.84190000 8.81660000 12.19200000
H                2.92570000 9.05040000 12.10440000
C                4.38290000 7.61350000 11.98480000
H                3.91610000 6.82930000 11.71990000
C                7.35670000 9.53000000 12.84960000
H                7.98170000 8.80350000 13.04930000
H                7.29410000 10.13010000 13.62270000
H                7.67810000 10.03190000 12.07180000
C                4.75070000 11.06710000 12.90980000
H                5.16250000 11.22290000 13.78570000
H                3.80250000 11.31500000 12.94500000
H                5.20420000 11.61250000 12.23470000
C                6.69650000 6.62790000 12.02030000
H                7.10250000 6.71390000 11.13340000
H                6.24090000 5.76270000 12.08810000
H                7.39280000 6.68360000 12.70720000
N                -1.59730000 5.52800000 20.02490000
N                -2.44970000 7.47080000 20.36240000
C                -2.74740000 6.21300000 20.02720000
C                -0.56620000 6.36180000 20.39050000
H                0.35000000 6.12800000 20.47810000
C                -1.10720000 7.56490000 20.59770000
H                -0.64030000 8.34910000 20.86260000
C                -4.08090000 5.64840000 19.73290000
H                -4.70600000 6.37490000 19.53320000
H                -4.01830000 5.04830000 18.95980000
H                -4.40230000 5.14650000 20.51070000
C                -1.47490000 4.11130000 19.67270000
H                -1.88670000 3.95550000 18.79680000
H                -0.52670000 3.86340000 19.63750000
H                -1.92840000 3.56590000 20.34780000
C                -3.42080000 8.55050000 20.56220000
H                -3.82670000 8.46450000 21.44910000
H                -2.96510000 9.41570000 20.49440000
H                -4.11700000 8.49490000 19.87530000
N                1.74200000 2.56720000 22.10230000
N                0.89390000 3.98990000 23.46820000
C                2.04230000 3.55980000 22.92800000
C                0.38890000 2.35670000 22.10890000
H                -0.08630000 1.70610000 21.60550000
C                -0.13890000 3.24720000 22.96610000
H                -1.05850000 3.34330000 23.18250000
C                3.39150000 4.11440000 23.18210000
H                3.66480000 4.66990000 22.42330000
H                3.37210000 4.65980000 23.99700000
H                4.03040000 3.37970000 23.29650000
C                2.71130000 1.77790000 21.33310000
H                3.40830000 1.43990000 21.93450000
H                2.25370000 1.02300000 20.90820000
H                3.12020000 2.34250000 20.64430000
C                0.74910000 5.04630000 24.47080000
H                1.10880000 5.88620000 24.11430000
H                -0.19900000 5.16270000 24.68780000
H                1.24180000 4.79740000 25.28080000
N                8.18390000 0.46850000 20.02490000
N                7.33150000 2.41130000 20.36240000
C                7.03380000 1.15360000 20.02720000
C                9.21500000 1.30230000 20.39050000
H                10.13120000 1.06860000 20.47810000
C                8.67400000 2.50550000 20.59770000
H                9.14090000 3.28970000 20.86260000
C                5.70030000 0.58890000 19.73290000
H                5.07520000 1.31550000 19.53320000
H                5.76290000 -0.01110000 18.95980000
H                5.37890000 0.08700000 20.51070000
C                8.30630000 -0.94810000 19.67270000
H                7.89450000 -1.10400000 18.79680000
H                9.25450000 -1.19610000 19.63750000
H                7.85280000 -1.49360000 20.34780000
C                6.36040000 3.49100000 20.56220000
H                5.95450000 3.40500000 21.44910000
H                6.81610000 4.35620000 20.49440000
H                5.66420000 3.43540000 19.87530000

C H O N 0
6-311G**
****
Sm 0
cep-31g
****

Sm 0
cep-31g

$NBO plot file=\home\gfm\lz $END

部分输出：
cep-31g
****
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       62          16
                                    F and up
                                                   1    11.7581239    -15.65862010 0.00000000
                                                   1       2.3280830    -6.05376496 0.00000000
                                    S - F
                                                   2       2.3777661    -206.06726600 0.00000000
                                                   2       2.5247159    270.34259800 0.00000000
                                                   0    10.2643898    11.44490440 0.00000000
                                    P - F
                                                   0    10.0054236    10.69510070 0.00000000
                                                   2       2.2012413    121.87722800 0.00000000
                                                   2       1.9680928    -72.78839030 0.00000000
                                    D - F
                                                   2       2.0672044    29.52394000 0.00000000
                                                   0       6.7128890       9.03717701 0.00000000
2       8
                                 No pseudopotential on this center.
3       8
                                 No pseudopotential on this center.
4       8
                                 No pseudopotential on this center.
5       8
                                 No pseudopotential on this center.
6       8
                                 No pseudopotential on this center.
7       8
                                 No pseudopotential on this center.
8       8
                                 No pseudopotential on this center.
9       8
                                 No pseudopotential on this center.
10       8
                                 No pseudopotential on this center.
11       7
                                 No pseudopotential on this center.
12       7
                                 No pseudopotential on this center.
13       7
                                 No pseudopotential on this center.
14       8
                                 No pseudopotential on this center.
15       8
                                 No pseudopotential on this center.
16       8
                                 No pseudopotential on this center.
17       8
                                 No pseudopotential on this center.
18       8
                                 No pseudopotential on this center.
19       8
                                 No pseudopotential on this center.
20       8
                                 No pseudopotential on this center.
21       8
                                 No pseudopotential on this center.
22       8
                                 No pseudopotential on this center.
23       7
                                 No pseudopotential on this center.
24       7
                                 No pseudopotential on this center.
25       7
                                 No pseudopotential on this center.
26       62          16
                                    F and up
                                                   1    11.7581239    -15.65862010 0.00000000
                                                   1       2.3280830    -6.05376496 0.00000000
                                    S - F
                                                   2       2.3777661    -206.06726600 0.00000000
                                                   2       2.5247159    270.34259800 0.00000000
                                                   0    10.2643898    11.44490440 0.00000000
                                    P - F
                                                   0    10.0054236    10.69510070 0.00000000
                                                   2       2.2012413    121.87722800 0.00000000
                                                   2       1.9680928    -72.78839030 0.00000000
                                    D - F
                                                   2       2.0672044    29.52394000 0.00000000
                                                   0       6.7128890       9.03717701 0.00000000
27       8
                                 No pseudopotential on this center.
28       8
                                 No pseudopotential on this center.
29       8
                                 No pseudopotential on this center.
30       8
                                 No pseudopotential on this center.
31       8
                                 No pseudopotential on this center.
32       8
                                 No pseudopotential on this center.
33       8
                                 No pseudopotential on this center.
34       8
                                 No pseudopotential on this center.
35       8
                                 No pseudopotential on this center.
36       7
                                 No pseudopotential on this center.
37       7
                                 No pseudopotential on this center.
38       7
                                 No pseudopotential on this center.
39       8
                                 No pseudopotential on this center.
40       8
                                 No pseudopotential on this center.
41       8
                                 No pseudopotential on this center.
42       8
                                 No pseudopotential on this center.
43       8
                                 No pseudopotential on this center.
44       8
                                 No pseudopotential on this center.
45       8
                                 No pseudopotential on this center.
46       8
                                 No pseudopotential on this center.
47       8
                                 No pseudopotential on this center.
48       7
                                 No pseudopotential on this center.
49       7
                                 No pseudopotential on this center.
50       7
                                 No pseudopotential on this center.
51       7
                                 No pseudopotential on this center.
52       7
                                 No pseudopotential on this center.
53       6
                                 No pseudopotential on this center.
54       6
                                 No pseudopotential on this center.
55       1
                                 No pseudopotential on this center.
56       6
                                 No pseudopotential on this center.
57       1
                                 No pseudopotential on this center.
58       6
                                 No pseudopotential on this center.
59       1
                                 No pseudopotential on this center.
60       1
                                 No pseudopotential on this center.
61       1
                                 No pseudopotential on this center.
62       6
                                 No pseudopotential on this center.
63       1
                                 No pseudopotential on this center.
64       1
                                 No pseudopotential on this center.
65       1
                                 No pseudopotential on this center.
66       6
                                 No pseudopotential on this center.
67       1
                                 No pseudopotential on this center.
68       1
                                 No pseudopotential on this center.
69       1
                                 No pseudopotential on this center.
70       7
                                 No pseudopotential on this center.
71       7
                                 No pseudopotential on this center.
72       6
                                 No pseudopotential on this center.
73       6
                                 No pseudopotential on this center.
74       1
                                 No pseudopotential on this center.
75       6
                                 No pseudopotential on this center.
76       1
                                 No pseudopotential on this center.
77       6
                                 No pseudopotential on this center.
78       1
                                 No pseudopotential on this center.
79       1
                                 No pseudopotential on this center.
80       1
                                 No pseudopotential on this center.
81       6
                                 No pseudopotential on this center.
82       1
                                 No pseudopotential on this center.
83       1
                                 No pseudopotential on this center.

请问应该怎么处理？？？

wang1345 · 发表于 Post on 2015-11-17 18:37:54

我想问一下，在优化构型和频率计算的时候，有没有什么关键词是改变内存的呢？

wangweihua · 发表于 Post on 2015-11-17 21:40:46

管理员注：回复在406楼

老师，我的IRC结尾出现：Maximum number of corrector steps exceded.后来我用GS2方法重新算后在结尾又出现这种错误：GS2 Optimization Failure.怎么办？

liyuanhe211 · 发表于 Post on 2015-11-18 01:01:42

本帖最后由 liyuanhe211 于 2015-11-18 01:03 编辑

No pseudopotential on this center.
没有赝    势    在  这个  核

原子编号  原子序数
Center    Atomic
Number    Number

83       1
                                 No pseudopotential on this center.

所以这个核是氢。所以它需不需要赝势呢？如果不需要，对这个核

No pseudopotential on this center.
没有赝势在这个核

当然就不用处理。

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[综合交流] 简单量子化学问题答疑专帖（旧版，已关帖）

No pseudopotential on this center

优化构型

IRC不能正常结束

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