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标题: 求助：离子强度计算过程的1110错误 [打印本页]

作者
Author: noahark 时间: 2019-12-10 17:19
标题: 求助：离子强度计算过程的1110错误
各位老师，实验想研究下水中离子强度对过渡态反应的影响，用的是G16，目标物是不含金属离子的有机物，不带电荷。
输入文件是下面这样的：
%chk=water-ionic-TS-2.chk
%mem=1000MB
%nprocshared=2
# opt=(calcfc,ts,noeigen) freq b3lyp/6-311g(d,p)
scrf=(solvent=water,read) empiricaldispersion=gd3bj

0 1
XXXX（原子坐标）

ionic

dism=0.1

计算了几十分钟出现了错误，输出文件最后的信息如下：
- cavitation energy not included in the total energy.
- dispersion energy not included in the total energy.
- repulsion  energy not included in the total energy.
After PCM corrections, the energy is  -887.180885641    a.u.
--------------------------------------------------------------------
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1 390
NBasis= 390 NAE= 65 NBE= 65 NFC=    0 NFV=    0
NROrb= 390 NOA= 65 NOB= 65 NVA= 325 NVB= 325

**** Warning!!: The smallest alpha delta epsilon is  0.76521159D-01

Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 30 centers at a time, making 1 passes.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf= 1.7778)
Fx(P) contributions not available non-isotropic IEF-PCM.
Error termination via Lnk1e in /home/fhs/g16/l1110.exe at Wed Dec 11 00:28:19 2019.
Job cpu time:    0 days  0 hours 33 minutes 24.3 seconds.
Elapsed time:    0 days  0 hours 33 minutes 51.1 seconds.
File lengths (MBytes):  RWF= 200 Int=    0 D2E=    0 Chk=    4 Scr=    1

论坛上很少有关于离子强度计算方面的帖子，这个问题也第一次遇到，不知道错误出现在哪，该如何改正？
谢谢各位老师！

作者
Author: sobereva 时间: 2019-12-14 12:10
dism=0.1前头别有空行

作者
Author: noahark 时间: 2019-12-16 09:47

sobereva 发表于 2019-12-14 12:10
dism=0.1前头别有空行

谢谢社长！

作者
Author: noahark 时间: 2019-12-16 17:41

sobereva 发表于 2019-12-14 12:10
dism=0.1前头别有空行

sob老师，把空格删除之后，算了几分钟，还是会出现1110报错，错误信息和之前几乎一样。最后的信息如下：
- cavitation energy not included in the total energy.
- dispersion energy not included in the total energy.
- repulsion  energy not included in the total energy.
After PCM corrections, the energy is  -887.181034773    a.u.
--------------------------------------------------------------------
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1 390
NBasis= 390 NAE= 65 NBE= 65 NFC=    0 NFV=    0
NROrb= 390 NOA= 65 NOB= 65 NVA= 325 NVB= 325

**** Warning!!: The smallest alpha delta epsilon is  0.76538219D-01

Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 30 centers at a time, making 1 passes.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf= 1.7778)
Fx(P) contributions not available non-isotropic IEF-PCM.
Error termination via Lnk1e in /home/fhs/g16/l1110.exe at Mon Dec 16 17:37:13 2019.
Job cpu time:    0 days  0 hours 21 minutes 22.8 seconds.
Elapsed time:    0 days  0 hours 28 minutes  5.4 seconds.
File lengths (MBytes):  RWF= 200 Int=    0 D2E=    0 Chk=    4 Scr=    1
谢谢各位老师的帮助和解答！

作者
Author: sobereva 时间: 2019-12-16 23:57

noahark 发表于 2019-12-16 17:41
sob老师，把空格删除之后，算了几分钟，还是会出现1110报错，错误信息和之前几乎一样。最后的信息如下：
...

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可能是考虑离子强度的时候不能算能量导数所致，是功能上的限制。

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