运行报错：CH2Ir+/H2O 体系用DSD-PBEP86-D3(BJ)/def2tzvppd

laomalao · 发表于 Post on 2016-11-25 21:35:16

本帖最后由 laomalao 于 2016-11-25 21:45 编辑

各位大神，小白最近在做CH2Ir+/H2O 的体系计算，想用DSD-PBEP86-D3(BJ)/def2tzvppd做计算参考了这一个推荐和对应网页或文章的输入(请教B2GPPLYP在Gaussian中怎么输入？此泛函有何特点？-量子化学-计算化学公社 http://bbs.keinsci.com/forum.php?mod=viewthread&tid=3963)

在EMSL上下载了Ir的def2tzvppd基组，现在用的是学校的计算平台，G09.D01（Initial command: /afs/math/software/gaussian/g09.D01/@sys/l1.exe "/scratch/9574965.1.long/Gau-1289296.inp" -scrdir="/scratch/9574965.1.long/" Entering Link 1 = /afs/math/software/gaussian/g09.D01/@sys/l1.exe PID= 1289297.）

但是一直都是l301错误,提示输入文件有问题，难道是学校的高斯版本不对？试了用DSD-PBEP86-D3(BJ)/def2tzvp也报错l301

--------------------------------------------------
报错信息：
IExCor= 1004 DFT=T Ex=PBE+HF Corr=P86 ExCW=0 ScaHFX=  0.690000
ScaDFX=  0.310000  0.310000  0.440000  0.440000 ScalE2=  0.220000  0.520000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=141
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
R6DS8: Unable to choose the S8 parameter, IExCor= 1004 IXCFnc=  0 ScaHFX=  0.690000 IDFTD=4
Error termination via Lnk1e in /afs/math/software/gaussian/g09.D01/@sys/l301.exe at Fri Nov 25 14:17:25 2016.
Job cpu time:    0 days  0 hours  0 minutes  0.7 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

--------------------------------------------------------
输入文件：
%nproc=2
%mem=8000MB
#P opt  b2plyp/genecp iop(3/125=0220005200,3/78=0440004400,3/76=0310006900,3/74=1004,5/33=1) empiricaldispersion=gd3bj int(grid=ultrafine)

int2

1 1
Ir             -2.03170027 -1.39769450 0.00000000
C                -3.04608653 -1.43485994 1.75799295
H                -3.32793386 -0.51710630 2.23042321
O                -1.07228075 -1.36254295 -1.66273226
H                -1.69600566 -1.34711841 -2.39234128
H                -3.26942750 -2.25695008 2.15911285
H                -0.12883396 -1.63628684 -1.42805706

-C -H -O -N 0
def2TZVP
****
Ir    0
S 3 1.00
   30.000000000          0.30797903228
   27.000000000          -0.46726361781
   13.961973911          0.47161003146
S 1 1.00
   5.3956977802          1.0000000
S 1 1.00
   1.2149128721          1.0000000
S 1 1.00
   0.55885743756       1.0000000
S 1 1.00
   0.14097974313       1.0000000
S 1 1.00
   0.50021924989E-01          1.0000000
P 4 1.00
   15.902664143          -0.16290720099
   14.415830698          0.23483212987
   5.7597608991       -0.30305337176
   1.5008913108          0.55512982069
P 1 1.00
   0.72348035957       1.0000000
P 1 1.00
   0.32785980328       1.0000000
P 1 1.00
   0.56000000000E-01          1.0000000
D 4 1.00
   8.6321692504          0.75000099949E-01
   6.5898192302       -0.17326965173
   1.5808379663          0.55065196913
   0.71827834905       0.85273641436
D 1 1.00
   0.30571851998       1.0000000
D 1 1.00
   0.11827071879       1.0000000
F 1 1.00
   0.6100800             1.0000000
****

IR    0
IR-ECP    3    60
f-ul potential
  1
2    3.03407192          21.53103107
s-ul potential
  3
2    13.65220260          732.26919978
2    6.82610130          26.48472087
2    3.03407192          -21.53103107
p-ul potential
  3
2    10.27986840          299.48947357
2    5.13993410          26.46623354
2    3.03407192          -21.53103107
d-ul potential
  3
2    7.34985897          124.45759451
2    3.67492949          14.03599518
2    3.03407192          -21.53103107

----------------------------------------------------------------------------------------------------
成功运行出结果的输入文件：b2gp-plyp/def2tzvp
%nprocshared=2
%mem=8000MB
# opt=maxcycle=1000 genecp empiricaldispersion=gd3bj int=grid=ultrafine
iop(3/125=0360003600,3/78=0640006400,3/76=0350006500,3/77=1000010000,
5/33=1,5/13=1,1/11=1,2/16=1) scf=maxcycle=600 ub2plyp

Title Card Required

1 1
Ir             -2.03170027 -1.39769450 0.00000000
C                -3.04608653 -1.43485994 1.75799295
H                -3.32793386 -0.51710630 2.23042321
O                -1.07228075 -1.36254295 -1.66273226
H                -1.69600566 -1.34711841 -2.39234128
H                -3.26942750 -2.25695008 2.15911285
H                -0.12883396 -1.63628684 -1.42805706

-C -H -O -N 0
def2TZVP
****
Ir    0
S 3 1.00
   30.000000000          0.30797903228
   27.000000000          -0.46726361781
   13.961973911          0.47161003146
S 1 1.00
   5.3956977802          1.0000000
S 1 1.00
   1.2149128721          1.0000000
S 1 1.00
   0.55885743756       1.0000000
S 1 1.00
   0.14097974313       1.0000000
S 1 1.00
   0.50021924989E-01          1.0000000
P 4 1.00
   15.902664143          -0.16290720099
   14.415830698          0.23483212987
   5.7597608991       -0.30305337176
   1.5008913108          0.55512982069
P 1 1.00
   0.72348035957       1.0000000
P 1 1.00
   0.32785980328       1.0000000
P 1 1.00
   0.56000000000E-01          1.0000000
D 4 1.00
   8.6321692504          0.75000099949E-01
   6.5898192302       -0.17326965173
   1.5808379663          0.55065196913
   0.71827834905       0.85273641436
D 1 1.00
   0.30571851998       1.0000000
D 1 1.00
   0.11827071879       1.0000000
F 1 1.00
   0.6100800             1.0000000
****

IR    0
IR-ECP    3    60
f-ul potential
  1
2    3.03407192          21.53103107
s-ul potential
  3
2    13.65220260          732.26919978
2    6.82610130          26.48472087
2    3.03407192          -21.53103107
p-ul potential
  3
2    10.27986840          299.48947357
2    5.13993410          26.46623354
2    3.03407192          -21.53103107
d-ul potential
  3
2    7.34985897          124.45759451
2    3.67492949          14.03599518
2    3.03407192          -21.53103107

sobereva · 发表于 Post on 2016-11-25 22:15:50

没通过环境变量设D3参数，按照此文方式运行
Gaussian中非内置的理论方法和泛函的用法
http://sobereva.com/344

laomalao · 发表于 Post on 2016-11-25 22:40:33

sobereva 发表于 2016-11-25 22:15
没通过环境变量设D3参数，按照此文方式运行
Gaussian中非内置的理论方法和泛函的用法
http://sobereva.co ...

非常感谢！

我用的是SSh

在控制太直接输入
export=GAUSS_DFTD3_S6=480000
export=GAUSS_DFTD3_SR6=0
export=GAUSS_DFTD3_S8=0
export=GAUSS_DFTD3_ABJ1=0
export=GAUSS_DFTD3_ABJ2=5600000

但是还是报错了

这个因为我的不是bath环境？

sobereva · 发表于 Post on 2016-11-26 11:43:11

laomalao 发表于 2016-11-25 22:40
非常感谢！

我用的是SSh

文中笔误，应该把export后头那个等号去掉

你之后用echo $GAUSS_DFTD3_S6能看到GAUSS_DFTD3_S6参数的值才算生效

其它shell有不同的定义环境变量的语法，博文是bash的情况

laomalao · 发表于 Post on 2016-11-28 17:42:57

本帖最后由 laomalao 于 2016-11-28 18:20 编辑

sobereva 发表于 2016-11-26 11:43
文中笔误，应该把export后头那个等号去掉

你之后用echo $GAUSS_DFTD3_S6能看到GAUSS_DFTD3_S6参数的值 ...

感谢sob! 但问题好像还是没有解决

我试了$ export GAUSS_DFTD3_S6=480000
$ export GAUSS_DFTD3_SR6=0
$ export GAUSS_DFTD3_S8=0
$ export GAUSS_DFTD3_ABJ1=0
$ export GAUSS_DFTD3_ABJ2=5600000

然后测试了定义参数查看应该表示成功了?
$ echo $GAUSS_DFTD3_ABJ2
5600000

然后我运行了作者网页上的测试代码

错误也是l301

input:
%nproc=4
%mem=8gb
#p b2plyp(semidirect)/def2QZVP iop(3/125=0220005200,3/78=0440004400,3/76=0310006900,3/74=1004)
# empiricaldispersion=gd3bj maxdisk=400gb

example DSD-PBEP86-D3BJ calculation on carbon monoxide

0 1
C 0.0 0.0 0.0
O 0.0 0.0 1.1314

----------------
output

114 basis functions, 184 primitive gaussians, 144 cartesian basis functions
   7 alpha electrons       7 beta electrons
   nuclear repulsion energy       22.4505091147 Hartrees.
IExCor= 1004 DFT=T Ex=PBE+HF Corr=P86 ExCW=0 ScaHFX=  0.690000
ScaDFX=  0.310000  0.310000  0.440000  0.440000 ScalE2=  0.220000  0.520000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=141
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned on.
R6DS8: Unable to choose the S8 parameter, IExCor= 1004 IXCFnc=  0 ScaHFX=  0.690000 IDFTD=4
Error termination via Lnk1e in /afs/math/software/gaussian/g09.D01/@sys/l301.exe at Mon Nov 28 10:36:53 2016.
Job cpu time:    0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

sobereva · 发表于 Post on 2016-11-28 19:01:45

laomalao 发表于 2016-11-28 17:42
感谢sob! 但问题好像还是没有解决

我试了$ export GAUSS_DFTD3_S6=480000

如果echo那几个环境变量都能正常显示所设数值，而且就是在当前窗口下调用的高斯（而不是在其它窗口），还有这问题，那我就想不出其它可能性了。

laomalao · 发表于 Post on 2016-11-29 04:44:06

sobereva 发表于 2016-11-28 19:01
如果echo那几个环境变量都能正常显示所设数值，而且就是在当前窗口下调用的高斯（而不是在其它窗口），还 ...

非常感谢sob！

我今天又继续试了 b2plyp-def2tzvppd或者ccsd(t,full) aug-cc-pvtzpp 等输入目前还是同样的错误

等我找到了解决方案再贴上来

可能是我们这边服务器的原因吗？或者高斯版本的问题？毕竟echo显示的几个环境变量确实“正常”了，那就说明服务器或高斯版本那里又问题？

sobereva · 发表于 Post on 2016-11-29 20:28:42

laomalao 发表于 2016-11-29 04:44
非常感谢sob！

我今天又继续试了 b2plyp-def2tzvppd或者ccsd(t,full) aug-cc-pvtzpp 等输入目前还是 ...

D.01按说没问题

xiaowandouer · 发表于 Post on 2020-3-15 14:43:11

楼主这个问题解决了没有，我也遇到了同样的报错，我用的是G16，不知道G16里是否是同样的用法？

xiaowandouer · 发表于 Post on 2020-3-15 16:37:32

xiaowandouer 发表于 2020-3-15 14:43
楼主这个问题解决了没有，我也遇到了同样的报错，我用的是G16，不知道G16里是否是同样的用法？

手册看的不够仔细，G16中是包含DSDPBEP86这个泛函的，而且包含了D3BJ校正。
附手册原文
“DSDPBEP86[Kozuch11,Kozuch13], a dispersion-corrected double hybrid functional with Grimme’s D3BJ dispersion.”

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[新手求助] 运行报错：CH2Ir+/H2O 体系用DSD-PBEP86-D3(BJ)/def2tzvppd

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