简单量子化学问题答疑专帖

@CHQ啦

sobereva 发表于 2023-5-10 15:32
老生常谈的问题。遇到问题别急着发帖，先搜在公社论坛首页google框搜了，若10分钟找不到答案再问
立马就 ...

好的，谢谢老师

sobereva

吴双 发表于 2023-5-11 16:21
想跟大家请教一下，计算自旋极化单重态的具体方法是什么，我看了Sob老师的帖子http://sobereva.com/82 谈谈 ...

检验波函数稳定性时用guess=read读取之前优化任务的chk文件，如果提示稳定，说明之前做的优化才有意义，否则相当于在不稳定波函数对应的势能面上优化

吴双

sobereva 发表于 2023-5-12 01:19
检验波函数稳定性时用guess=read读取之前优化任务的chk文件，如果提示稳定，说明之前做的优化才有意义， ...

好的 我明白啦 谢谢老师

吴双

sobereva 发表于 2023-5-12 01:19
检验波函数稳定性时用guess=read读取之前优化任务的chk文件，如果提示稳定，说明之前做的优化才有意义， ...

老师 还有一个问题想跟您请教一下，我在使用guess=read读取之前优化任务的chk文件，检验波函数稳定性的时候，出现收敛失败的错误，这块应该怎么解决呢？

@CHQ啦

在固定键长优化时出现L101错误

sobereva

@CHQ啦 发表于 2023-5-13 09:28
在固定键长优化时出现L101错误

23 49 F
12 13 F
51 49 F
13 51 F
50 12 F
50 51 F
写到溶剂定义部分前头去

sobereva

吴双 发表于 2023-5-12 18:27
老师 还有一个问题想跟您请教一下，我在使用guess=read读取之前优化任务的chk文件，检验波函数稳定性的时 ...

我不知道你说的不收敛是哪个阶段的。说不清楚就上传输出文件

吴双

sobereva 发表于 2023-5-13 15:57
我不知道你说的不收敛是哪个阶段的。说不清楚就上传输出文件

好的 老师这个是输出文件部分.

sobereva

吴双 发表于 2023-5-13 16:32
好的 老师这个是输出文件部分.

你既然都写了guess=read就不要再写guess=mix

@CHQ啦

请问FormBx都是什么问题，怎么解决此类问题

sxh3231796

想请问下各位老师，用高斯计算完cas(4,4)后，得到了如下的组态信息，但是如果想得到这种有明确比例的数据是要自己计算吗？还是可以加一些固定的关键词啊？

sobereva

@CHQ啦 发表于 2023-5-13 18:56
请问FormBx都是什么问题，怎么解决此类问题

有问题先搜论坛再问

提问Gaussian问题的注意事项；Gaussian FAQ
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=4829

sobereva

sxh3231796 发表于 2023-5-13 19:43
想请问下各位老师，用高斯计算完cas(4,4)后，得到了如下的组态信息，但是如果想得到这种有明确比例的数据是 ...

Gaussian直接就会给出各个态中的组态函数的系数，求平方乘100%就是贡献量

cokie

请问各位老师，目前除了帅老师的MOMAP软件外，还有没有其他途径可以较准确的计算Kisc和Krisc呢？谢谢！

奶啵啵

#p pbe1pbe/genecp em=gd3bj int=fine freq scrf 计算的为吸附过程，opt和freq最开始一起计算，OPT不收敛,最后单独计算opt放低了收敛限，然后频率计算
报错信息Error termination via Lnk1e in F:\gaussian\G16W\l1002.exe at Sun May 14 23:40:58 2023.
Out文件最后内容
**** Warning!!: The largest alpha MO coefficient is  0.11654324D+02


**** Warning!!: The smallest alpha delta epsilon is  0.71926357D-02

Leave Link  801 at Sun May 14 21:19:04 2023, MaxMem=  2684354560 cpu:               1.0 elap:               0.5
(Enter F:\gaussian\G16W\l1101.exe)
Using compressed storage, NAtomX=   140.
Will process    141 centers per pass.
PrsmSu:  requested number of processors reduced to:   4 ShMem   1 Linda.
   1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=  124750 NPrTT=  850232 LenC2=   59271 LenP2D=  187765.
LDataN:  DoStor=T MaxTD1=10 Len=  848
Number of processors reduced to   2 by ecpmxn.
R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient.
Leave Link 1101 at Sun May 14 21:21:09 2023, MaxMem=  2684354560 cpu:             124.0 elap:             124.1
(Enter F:\gaussian\G16W\l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Sun May 14 21:21:12 2023, MaxMem=  2684354560 cpu:               1.0 elap:               1.1
(Enter F:\gaussian\G16W\l1110.exe)
Forming Gx(P) for the SCF density, NAtomX=   140.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV=    2684344064.
G2DrvN: will do    24 centers at a time, making    6 passes.
G2DrvN:  IPasSy=1 do centers    0 through   23.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
IRaf=         0 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=      3107 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC:   9
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
G2DrvN:  IPasSy=1 do centers   24 through   47.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers   48 through   71.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers   72 through   95.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers   96 through  119.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
G2DrvN:  IPasSy=1 do centers  120 through  140.
Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
GePol: Maximum number of non-zero 1st derivatives   =     216
CoulSu:  requested number of processors reduced to:  19 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  17 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  18 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  19 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  17 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  18 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  19 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  17 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  18 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  19 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  17 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  18 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  19 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  17 ShMem   1 Linda.
CoulSu:  requested number of processors reduced to:  18 ShMem   1 Linda.
End of G2Drv F.D. properties file   721 does not exist.
End of G2Drv F.D. properties file   722 does not exist.
End of G2Drv F.D. properties file   788 does not exist.
Leave Link 1110 at Sun May 14 23:31:49 2023, MaxMem=  2684354560 cpu:            7836.0 elap:            7835.4
(Enter F:\gaussian\G16W\l1002.exe)
Minotr:  Closed shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=1111111111111111111111111111111111111111
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
Defaulting to unpruned grid for atomic number  92.
        30787 words used for storage of precomputed grid.
Two-electron integrals replicated using symmetry.
          MDV=    2684354560 using IRadAn=       2.
          Solving linear equations simultaneously, MaxMat=      72.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
IRaf= 510000000 NMat=      42 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.
Insufficient memory for PRISM at phase 13 iEnd=    51269498 LenI=    35716536.
Error termination via Lnk1e in F:\gaussian\G16W\l1002.exe at Sun May 14 23:40:58 2023.
Job cpu time:       0 days  4 hours  5 minutes 31.0 seconds.
Elapsed time:       0 days  4 hours  5 minutes 14.6 seconds.
Insufficient memory for PRISM at phase 13 iEnd=    51269498 LenI=    35716536.
Error termination via Lnk1e in F:\gaussian\G16W\l1002.exe at Sun May 14 23:40:59 2023.
File lengths (MBytes):  RWF=  10242 Int=      0 D2E=      0 Chk=     53 Scr=      1