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标题: 第一次遇到L801问题，不知如何处理 [打印本页]

作者
Author: lastzealot 时间: 2015-6-11 21:41
标题: 第一次遇到L801问题，不知如何处理
用mp2泛函计算一个非常简单的结构，计算了很久，最后得到结果如下 Error on total polarization charges =  0.05350
SCF Done:  E(RHF) =  -1005.43616551    A.U. after 19 cycles
         NFock= 19  Conv=0.59D-08    -V/T= 2.4912
KE= 6.742660130109D+02 PE=-3.790612113436D+03 EE= 1.301222281410D+03
SMD-CDS (non-electrostatic) energy    (kcal/mol) =    6.88
(included in total energy above)
Leave Link  502 at Thu Jun 11 20:50:52 2015, MaxMem=  1342177280 cpu:    638.5
(Enter /db/home/yangrz/g09/l801.exe)
ExpMin= 2.34D-02 ExpMax= 1.21D+04 ExpMxC= 1.21D+04 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
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.
Largest valence mixing into a core orbital is  4.41D-01
Largest core mixing into a valence orbital is  3.69D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in /db/home/yangrz/g09/l801.exe at Thu Jun 11 20:50:53 2015.
Job cpu time:    3 days 18 hours 37 minutes  3.7 seconds.
File lengths (MBytes):  RWF=  40394 Int=    0 D2E=    0 Chk=    10 Scr=    2

输入文件为
%chk=uranylpentahydrate_mp2-liq.chk
%mem=10GB
%nprocshared=4
#p opt=(calcfc,cartesian,maxcycle=200,maxstep=1) freq mp2/gen pseudo=read scf=maxcycle=200 scrf=(smd,solvent=water)

Title Card Required

2 1
U                0.02109600 0.00238800 0.03944600
O                -0.03396500 0.02914000 1.83440600
O                0.12696800 -0.05404600 -1.75981700
O                1.54802100 1.85846100 0.11096600
H                1.99105400 2.22670900 0.90326100
H                1.96623100 2.24908000 -0.67927500
O                -1.40091000 2.00114300 -0.53270500
H                -1.50026300 2.67148000 0.17547300
H                -1.03281800 2.40205400 -1.34785800
O                2.23800000 -1.03080700 0.04355300
H                2.79676500 -1.07501700 -0.75995100
H                2.79611600 -0.99190800 0.84647100
O                -2.40071300 -0.54893800 0.37591200
H                -2.89628000 -0.39726800 -0.45573400
H                -2.86118700 -0.08763600 1.10524400
O                -0.46477300 -2.44014200 -0.40353500
H                -0.19707500 -2.97309700 0.38574500
H                0.09560500 -2.76254600 -1.15267200

U 0
S 3 1.00
12098.0820000 0.000102
1833.7573000 0.000771
351.6863200 0.002969
S 1 1.00
104.3142600 1.0
S 3 1.00
60.9058220 0.049868
35.5150860 -0.245313
20.8912270 0.723847
S 1 1.00
10.1846470 1.0
S 1 1.00
2.8518510 1.0
S 1 1.00
1.5316160 1.0
S 1 1.00
0.6162030 1.0
S 1 1.00
0.2794940 1.0
S 1 1.00
0.0572530 1.0
S 1 1.00
0.0234430 1.0
P 5 1.00
2906.8451000 0.000088
694.4005300 0.000732
224.6347900 0.003414
80.5205260 0.011099
24.0802110 0.025216
P 1 1.00
14.0775800 1.0
P 1 1.00
8.2658460 1.0
P 1 1.00
3.4236070 1.0
P 1 1.00
1.7084170 1.0
P 1 1.00
0.6550460 1.0
P 1 1.00
0.2837550 1.0
P 1 1.00
0.1018140 1.0
P 1 1.00
0.0305350 1.0
D 6 1.00
449.0195300 0.000050
156.3569500 0.000322
60.2424390 0.001777
17.7723170 0.025385
10.4543040 -0.089378
3.5834330 0.444799
D 1 1.00
1.7637240 1.0
D 1 1.00
0.7840300 1.0
D 1 1.00
0.2761270 1.0
D 1 1.00
0.0869800 1.0
F 5 1.00
105.2879300 0.000228
35.1011810 0.002308
14.5641380 0.009253
4.6518850 0.136949
2.2559730 0.339801
F 1 1.00
1.0102740 1.0
F 1 1.00
0.4116800 1.0
F 1 1.00
0.1441200 1.0
G 4 1.00
105.2879300 0.000137
35.1011810 0.001831
14.5641380 0.019940
4.6518850 0.110758
G 1 1.00
2.2559730 1.0
G 1 1.00
1.0102740 1.0
****
-C -N -H -O 0
6-31G(d)
****

U 0
ECP60MWB 5 60
H-Komponente
1
2 1.00000000 0.00000000
S-H
1
2 16.41403869 536.51662778
P-H
1
2 9.06055606 169.54492465
D-H
1
2 8.83183198 142.61559837
F-H
1
2 7.01851629 60.39307602
G-H
1
2 12.80408844 -60.12998958

谢谢sob老师。

作者
Author: sobereva 时间: 2015-6-11 22:03
报错提示是Excessive mixing of frozen core and valence orbitals.。默认情况下后HF计算是冻芯的，这个提示表明默认的冻芯设定可能明显不合理。把MP2改成MP2(full)避免冻芯即可解决，但计算会更慢。

作者
Author: lastzealot 时间: 2015-6-11 22:44

sobereva 发表于 2015-6-11 22:03
报错提示是Excessive mixing of frozen core and valence orbitals.。默认情况下后HF计算是冻芯的，这个提 ...

谢谢sob老师，如果改成mp2(full)，那么基组是不是就变了？（直接变成mp2full基组了）

作者
Author: sobereva 时间: 2015-6-11 23:08

lastzealot 发表于 2015-6-11 22:44
谢谢sob老师，如果改成mp2(full)，那么基组是不是就变了？（直接变成mp2full基组了）

这只是理论方法上的变化，基组没变

作者
Author: lastzealot 时间: 2015-6-12 15:40

sobereva 发表于 2015-6-11 22:03
报错提示是Excessive mixing of frozen core and valence orbitals.。默认情况下后HF计算是冻芯的，这个提 ...

sob老师，上次我用mp2计算水合铀酰结构发生l801错误；按照您说的把mp2改成mp2(full)重新计算，然而依然出现l801错误，不知道这是咋回事，又来劳烦sob老师帮忙解答一下。
.gjf和.out文件附上。
谢谢老师

作者
Author: sobereva 时间: 2015-6-12 16:32

lastzealot 发表于 2015-6-12 15:40
sob老师，上次我用mp2计算水合铀酰结构发生l801错误；按照您说的把mp2改成mp2(full)重新计算，然而依然出 ...

你的输出文件里分明显示的是用的MP2而非MP2(Full)，虽然你的输入文件写对了
输出文件开头是
#p opt=(calcfc,cartesian,maxcycle=200,maxstep=1) freq mp2/gen pseudo=r
ead scf=maxcycle=200 scrf=(smd,solvent=water)

作者
Author: smlscu 时间: 2022-5-9 09:03

sobereva 发表于 2015-6-12 16:32
你的输出文件里分明显示的是用的MP2而非MP2(Full)，虽然你的输入文件写对了
输出文件开头是
#p opt= ...

sob老师好我采用TDDFT方法cam-b3lyp基组做曙红B染料分子单重激发态计算时遇到了相同的报错不知如何解决，报错如下：
Error on total polarization charges =  0.01440
SCF Done:  E(RCAM-B3LYP) =  -7019.83287013    A.U. after 13 cycles
         NFock= 13  Conv=0.82D-08    -V/T= 2.0067
KE= 6.973237015640D+03 PE=-2.698515760859D+04 EE= 7.837705031596D+03
Leave Link  502 at Mon May 09 03:12:48 2022, MaxMem= 131072000 cpu:          992.0 elap:          991.4
(Enter E:\gaussian16+gv6\gaussian16\G16W\l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
ExpMin= 2.60D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
GSVD:  LWork=    -5313 too small for GESVD, short by    24840 words or    24840 for optimal perf.
Largest valence mixing into a core orbital is  4.81D-01
Largest core mixing into a valence orbital is  4.81D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in E:\gaussian16+gv6\gaussian16\G16W\l801.exe at Mon May 09 03:12:48 2022.
Job cpu time:    0 days 11 hours 12 minutes 13.0 seconds.
Elapsed time:    0 days 11 hours 12 minutes  9.2 seconds.
File lengths (MBytes):  RWF= 1819 Int=    0 D2E=    0 Chk=    68 Scr=    1

输入文件如下：
%nprocshared=4
%mem=1000MB
%chk=C:\Users\Administrator\Desktop\EB-s1.chk
#p opt td cam-b3lyp 6-31g(d) scrf(pcm,solvent=water) geom=connectivity em=gd3bj

EB-s1

0 1
C                3.90447400 0.08837700 0.09055800
C                2.83827600 -0.87561500 -0.04829800
C                1.51783000 -0.51530000 -0.18614600
C                1.11002600 0.85487000 -0.22961000
C                2.09614300 1.80983500 -0.05492300
C                3.45111100 1.47220400 0.10022100
C                -0.31401700 1.13535100 -0.37584300
C                -1.19438200 0.08838300 -0.35400000
C                -0.73674700 -1.26826700 -0.25670600
C                -1.58317900 -2.32593600 -0.17583100
C                -3.07145100 -2.18608800 -0.21233800
C                -3.54299500 -0.81422700 -0.35241300
C                -2.65853300 0.35091100 -0.30864900
H                1.84300100 2.85884300 -0.02001500
H                -2.97025100 1.11835600 -1.01757500
C                -0.78689500 2.52858400 -0.56337700
C                -1.88273900 3.10721400 0.12870800
C                -0.11291900 3.33106900 -1.50142600
C                -2.22021300 4.45249200 -0.09388600
C                -0.47712200 4.65264400 -1.73320400
H                0.70324700 2.89588500 -2.06627400
C                -1.52783600 5.22564400 -1.01486200
H                -3.04707300 4.86792500 0.47007300
H                0.06193400 5.23387400 -2.47519000
H                -1.81094000 6.26018800 -1.18080500
Br                3.30805300 -2.70971200 -0.01236800
Br             -0.89796900 -4.07326100 -0.02732900
O                0.61010900 -1.51739700 -0.27442200
O                -3.78246900 -3.18154100 -0.12719200
O                5.10047300 -0.30178800 0.19412300
C                -2.74892300 2.39882600 1.10594100
N                4.34169700 2.57651100 0.25962000
O                3.90004600 3.72581100 0.16528500
O                5.56749400 2.39111300 0.50053800
Na                6.88302900 0.69607600 0.60405100
O                -3.44578700 2.99950700 1.93137000
N                -4.89368000 -0.53375200 -0.45739800
O                -5.75381300 -1.40040500 -0.61015700
O                -5.24262700 0.72115600 -0.36620500
O                -2.85971300 1.06870600 1.06775400
Na             -5.09922300 1.37324700 1.70789200

1 2 1.5 6 1.0 30 2.0
2 3 2.0 26 1.0
3 4 1.5 28 1.0
4 5 2.0 7 1.0
5 6 1.5 14 1.0
6 32 1.0
7 8 2.0 16 1.0
8 9 1.5 13 1.0
9 10 2.0 28 1.0
10 11 1.0 27 1.0
11 12 1.0 29 2.0
12 13 1.0 37 1.0
13 15 1.0
14
15
16 17 1.5 18 1.5
17 19 1.5 31 1.0
18 20 1.5 21 1.0
19 22 1.5 23 1.0
20 22 1.5 24 1.0
21
22 25 1.0
23
24
25
26

谢谢sob老师

作者
Author: sobereva 时间: 2022-5-9 21:53

smlscu 发表于 2022-5-9 09:03
sob老师好我采用TDDFT方法cam-b3lyp基组做曙红B染料分子单重激发态计算时遇到了相同的报错不知如何解决 ...

(, 下载次数 Times of downloads: 35)

作者
Author: smlscu 时间: 2022-5-10 14:51

sobereva 发表于 2022-5-9 21:53

谢谢老师！

作者
Author: 虎王 时间: 2024-7-16 15:08

sobereva 发表于 2022-5-9 21:53

用PBE0-D3(BJ)/(SDD for Au, Ag, 6-311G** for C，N，H）优化一个金银簇配合物时很顺利，但TDDFT计算时出现如本帖子中遇到的出错提示。也是因为冻核近似不合理吗？

作者
Author: sobereva 时间: 2024-7-16 22:19

虎王发表于 2024-7-16 15:08
用PBE0-D3(BJ)/(SDD for Au, Ag, 6-311G** for C，N，H）优化一个金银簇配合物时很顺利，但TDDFT计算时出 ...

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