简单量子化学问题答疑专帖

sobereva · 发表于 Post on 2025-12-18 04:57:00

Neil-中发表于 2025-12-17 21:48
卢老师在这篇帖子（详解Gaussian中混合基组、自定义基组和赝势基组的输入 - 思想家公社的门口：量子化学· ...

是

Neil-中 · 发表于 Post on 2025-12-18 09:33:52

多谢老师

CM234 · 发表于 Post on 2025-12-18 13:58:56

本帖最后由 CM234 于 2025-12-18 23:25 编辑

sobereva 发表于 2025-12-18 04:40
去掉maxstep=4，否则每一步最多只能走一丁点长度，收敛当然巨慢
maxstep=4只适合用于解决震荡不收敛，绝 ...

好的，谢谢老师。还有两个问题：
1、我现在是停止计算，将opt=(gdiis,maxstep=4,notrust)更改为opt(gdiis,notrust,restart)然后读取停止计算的chk文件继续运算后，除了总能量外，受力和位移都在增大（图在下面，out文件在附件）请问是正常的吗？如果是，为什么会出现这种现象？
2、后续算单点能用大一点的基组，是否用 def-TZVP或者 def2-TZVP就可以？

sobereva · 发表于 Post on 2025-12-18 23:59:00

CM234 发表于 2025-12-18 13:58
好的，谢谢老师。还有两个问题：
1、我现在是停止计算，将opt=(gdiis,maxstep=4,notrust)更 ...

1 甭用restart，否则保不齐步长上限设置也会读进来。当前轨迹明显能看到每一步步长都很小

2 单点至少用def-TZVP，能算得动的情况一律用def2-TZVP

CM234 · 发表于 Post on 2025-12-19 09:22:28

sobereva 发表于 2025-12-18 23:59
1 甭用restart，否则保不齐步长上限设置也会读进来。当前轨迹明显能看到每一步步长都很小

2 单点至少 ...

好的，谢谢老师

Cinene0523 · 发表于 Post on 2025-12-20 22:27:05

老师好，我看到博文推荐revTPSS/pcSseg-1计算NMR化学位移，我打算用这个方法计算完化学位移后，再用pcJ-1计算自旋耦合常数。
计算自旋耦合常数时，也是使用revTPSS的结果更好吗，还是有别的更好的方法。

sobereva · 发表于 Post on 2025-12-24 05:14:28

Cinene0523 发表于 2025-12-20 22:27
老师好，我看到博文推荐revTPSS/pcSseg-1计算NMR化学位移，我打算用这个方法计算完化学位移后，再用pcJ-1计 ...

算J未必revTPSS最佳。但可以用，尤其是算磁屏蔽值已经用这个的时候

Cinene0523 · 发表于 Post on 2025-12-24 14:41:02

sobereva 发表于 2025-12-24 05:14
算J未必revTPSS最佳。但可以用，尤其是算磁屏蔽值已经用这个的时候

谢谢老师

NHX · 发表于 Post on 2025-12-24 16:46:02

本帖最后由 NHX 于 2025-12-25 09:05 编辑

各位老师好，当前计算的体系涉及一个镧系原子以及若干个前三周期非金属原子，总原子数5个左右。算单点的时候想用全电子相对论(X2C标量计算)，准备采用CCSD(T)，对镧系原子用cc-pwCVQZ-X2C，对前三周期非金属原子用cc-pVQZ-X2C，这样的搭配合理吗

sobereva · 发表于 Post on 2025-12-25 05:39:53

NHX 发表于 2025-12-24 16:46
各位老师好，当前计算的体系涉及一个镧系原子以及若干个前三周期非金属原子，总原子数5个左右。算单点的时 ...

CCSD(T)哪能说成泛函
可以。但若无特殊情况，没必要对镧系用带wC的

NHX · 发表于 Post on 2025-12-25 09:06:04

sobereva 发表于 2025-12-25 05:39
CCSD(T)哪能说成泛函
可以。但若无特殊情况，没必要对镧系用带wC的

感谢sob老师，已改正

caiyan · 发表于 Post on 2025-12-25 09:59:54

你好楼主，我的输入文件如下：
%mem=1500MB
%chk=C:\Users\Summer\Desktop\Organic molecules\03-3N\01-Gaussian\01.chk
# opt freq b3lyp/6-311g(d,p)

01

0 1
S                1.52110000 0.15190000 -0.01640000
O                2.51130000 -1.12450000 0.20910000
O                1.59050000 1.00860000 1.15360000
O                1.73340000 0.67550000 -1.35370000
N                -3.64150000 0.36600000 -0.00350000
C                -1.19610000 0.21370000 -0.00260000
C                -0.00530000 -0.73340000 0.01190000
C                -2.51340000 -0.55790000 0.00170000
H                -1.15300000 0.87840000 0.86940000
H                -1.14320000 0.85760000 -0.88990000
H                -0.01850000 -1.39900000 -0.85690000
H                -0.01660000 -1.33920000 0.92400000
H                -2.57410000 -1.20940000 -0.87700000
H                -2.57590000 -1.19200000 0.89250000
H                -4.51110000 -0.16290000 -0.05280000
H                -3.60970000 0.94230000 -0.84360000
H                2.49850000 -1.51700000 1.11360000

但是报错了，报错内容如下：
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=    90 maximum allowed number of steps= 102.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       16          0       1.521100 0.151900 -0.016400
   2       8          0       2.511300 -1.124500 0.209100
   3       8          0       1.590500 1.008600 1.153600
   4       8          0       1.733400 0.675500 -1.353700
   5       7          0    -3.641500 0.366000 -0.003500
   6       6          0    -1.196100 0.213700 -0.002600
   7       6          0    -0.005300 -0.733400 0.011900
   8       6          0    -2.513400 -0.557900 0.001700
   9       1          0    -1.153000 0.878400 0.869400
   10       1          0    -1.143200 0.857600 -0.889900
   11       1          0    -0.018500 -1.399000 -0.856900
   12       1          0    -0.016600 -1.339200 0.924000
   13       1          0    -2.574100 -1.209400 -0.877000
   14       1          0    -2.575900 -1.192000 0.892500
   15       1          0    -4.511100 -0.162900 -0.052800
   16       1          0    -3.609700 0.942300 -0.843600
   17       1          0       2.498500 -1.517000 1.113600
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  S 0.000000
   2  O 1.631117 0.000000
   3  O 1.451775 2.508001 0.000000
   4  O 1.451757 2.507483 2.533363 0.000000
   5  N 5.167054 6.334330 5.396818 5.550530 0.000000
   6  C 2.717938 3.947203 3.119904 3.258942 2.450138
   7  C 1.764782 2.554432 2.623856 2.621629 3.798798
   8  C 4.096503 5.060796 4.541232 4.625332 1.458159
   9  H 2.909167 4.227848 2.761252 3.648924 2.686474
10  H 2.891282 4.300220 3.416403 2.919435 2.696086
11  H 2.341388 2.758912 3.525270 2.760347 4.119423
12  H 2.339285 2.635803 2.854409 3.508480 4.111917
13  H 4.400504 5.200780 5.136804 4.725955 2.093855
14  H 4.406538 5.133342 4.719079 5.206058 2.089422
15  H 6.040518 7.092769 6.329086 6.433431 1.019004
16  H 5.256815 6.545722 5.570932 5.374021 1.019265
17  H 2.239964 0.986073 2.684161 3.388215 6.518681
                  6       7       8       9       10
   6  C 0.000000
   7  C 1.521582 0.000000
   8  C 1.526651 2.514253 0.000000
   9  H 1.097300 2.156483 2.160220 0.000000
10  H 1.097591 2.153913 2.162415 1.759450 0.000000
11  H 2.171951 1.094537 2.769326 3.074696 2.521564
12  H 2.159006 1.095010 2.774000 2.492416 3.063559
13  H 2.165334 2.759611 1.095559 3.070561 2.513987
14  H 2.163572 2.755677 1.095223 2.512316 3.070902
15  H 3.336701 4.542234 2.037106 3.634776 3.617307
16  H 2.657744 4.065901 2.041325 2.995635 2.468388
17  H 4.229810 2.845485 5.222579 4.373903 4.786932
               11       12       13       14       15
11  H 0.000000
12  H 1.781905 0.000000
13  H 2.562702 3.130696 0.000000
14  H 3.105406 2.563723 1.769586 0.000000
15  H 4.728422 4.747457 2.350837 2.386973 0.000000
16  H 4.287025 4.608690 2.388178 2.939051 1.630752
17  H 3.198763 2.528495 5.457873 5.089602 7.233849
               16       17
16  H 0.000000
17  H 6.869417 0.000000
Stoichiometry C3H9NO3S
Framework group  C1[X(C3H9NO3S)]
Deg. of freedom 45
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       16          0    -1.382753 -0.179088 0.005185
   2       8          0    -2.382742 1.099284 -0.157081
   3       8          0    -1.471685 -0.670880 1.368226
   4       8          0    -1.566178 -1.061295 -1.133088
   5       7          0       3.779448 -0.330420 0.170173
   6       6          0       1.333878 -0.207947 0.084359
   7       6          0       0.138945 0.692979 -0.190741
   8       6          0       2.647487 0.546237 -0.106168
   9       1          0       1.276332 -0.599528 1.107794
   10       1          0       1.301399 -1.076826 -0.585493
   11       1          0       0.166529 1.086036 -1.211896
   12       1          0       0.129504 1.531915 0.512925
   13       1          0       2.722819 0.923435 -1.131984
   14       1          0       2.689536 1.406798 0.569982
   15       1          0       4.647563 0.171452 -0.011127
   16       1          0       3.766835 -1.120914 -0.473148
   17       1          0    -2.389611 1.731491 0.599628
---------------------------------------------------------------------
Rotational constants (GHZ):    3.9944367    0.7804937    0.7665817
Standard basis: 6-311G(d,p) (5D, 7F)
There are 206 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
206 basis functions, 342 primitive gaussians, 214 cartesian basis functions
37 alpha electrons    37 beta electrons
   nuclear repulsion energy    513.8869627342 Hartrees.
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 206 RedAO= T  NBF= 206
NBsUse= 206 1.00D-06 NBFU= 206
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn=       4 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       4 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A)
The electronic state of the initial guess is 1-A.这是什么原因呀？

wzkchem5 · 发表于 Post on 2025-12-25 10:02:27

caiyan 发表于 2025-12-25 09:59
你好楼主，我的输入文件如下：
%mem=1500MB
%chk=C:%users\Summer\Desktop\Organic molecules\03-3N\01-G ...

你为什么觉得这是报错了？
注意如果只是没有新的信息输出了，不一定意味着报错。任务管理器（或linux下的top命令）看不到高斯相关的进程了才是报错了

caiyan · 发表于 Post on 2025-12-25 10:03:56

wzkchem5 发表于 2025-12-25 10:02
你为什么觉得这是报错了？
注意如果只是没有新的信息输出了，不一定意味着报错。任务管理器（或linux下 ...

因为它报2070已经被杀掉了

caiyan · 发表于 Post on 2025-12-25 10:05:30

已经报2070了，被杀掉了，所有我才判定为，它报错了

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