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在计算过程中SCF收敛失败，尝试了SCF=conver=6、SCF=vshift=x以及将6-311g*换成了3-21g以及使用PBE0计算镧系等方法后，仍然无法收敛。想问问老师们有没有什么意见。谢谢老师们的指教。
%nproc=8
%mem=1500mb
%chk=C:\Users\66666\Desktop\Gauss\HQQ\HQQ-NI EU.chk
#P PBE0/genecp em=GD3BJ opt freq SCF=vshift=300 SCF=conver=6 IOp(7/127=-99) IOp(3/174=1000000,3/175=2238200,3/177=452900,3/178=4655000)
1
0 2
O -1.46713201 -1.05104223 0.77142921
O 1.00819771 -1.45071656 0.66719587
C -3.63615875 -1.73665978 1.30978203
C -2.71502956 -0.76199886 0.78666902
Ni -0.05331600 -0.01607408 0.16715362
C 2.28049262 -1.56888167 0.57581607
C 2.88827722 -2.79049329 1.03444592
C -4.98529122 -1.47472587 1.34813126
C -3.27154928 0.46988979 0.31816056
N -1.13765422 1.43234014 -0.33598805
N 1.38601785 1.02459069 -0.44257652
C 3.15546519 -0.56835567 0.04661816
C 4.24968948 -2.96650646 0.95812905
C -5.51837983 -0.24923409 0.87987231
H -5.65848779 -2.22972243 1.74887116
C -2.44163524 1.47968482 -0.21015246
C -4.67715230 0.70184795 0.37577496
C -0.40349306 2.50775305 -0.88205002
C 0.98483534 2.28344081 -0.94072005
C 2.64449706 0.65801855 -0.42510098
C 4.56243675 -0.79082101 -0.01475612
C 5.10053226 -1.96468108 0.43115522
H 4.68202002 -3.90004635 1.31224215
H -6.58767626 -0.07951664 0.92660034
H -2.95198819 2.38101771 -0.54135385
H -5.06603844 1.64778322 0.01177765
C -0.92896753 3.71811972 -1.34553034
C 1.82420117 3.27332165 -1.46179150
H 3.38319228 1.35747979 -0.80930645
H 5.19760607 -0.01039073 -0.42220276
H 6.16899457 -2.14035534 0.38746060
C -0.08562011 4.69278400 -1.86046420
H -1.99313304 3.91267407 -1.31052669
C 1.29068772 4.47044257 -1.91856898
H 2.89467493 3.12307827 -1.51686251
H -0.50269567 5.62778910 -2.21728409
H 1.94973526 5.23161714 -2.32077747
O 2.02986740 -3.72040120 1.53128512
O -3.07581172 -2.89588982 1.74641997
Eu -0.52063641 -3.31732730 1.64250268
O -0.68284024 -4.88963043 3.71277206
O -0.94001315 -5.87735039 1.42014632
O -0.78694021 -4.34410655 -0.71706204
O -0.25667220 -2.30682806 4.01182509
C -0.56433485 -4.47220214 4.91806734
Ni -0.98505907 -6.61886677 3.11813836
C -1.08277973 -6.46560358 0.29115408
C -1.00757218 -5.67207705 -0.90748593
C -0.33041091 -3.06860679 5.13552946
C -0.64738774 -5.30314915 6.07970124
N -1.02921821 -7.36042596 4.84295273
N -1.29101206 -8.36741674 2.50543804
C -1.31409738 -7.86780973 0.12686844
C -1.15431724 -6.25576881 -2.14361620
C -0.19613546 -2.57064792 6.40998838
C -0.87414010 -6.68929510 5.95828980
C -0.50246296 -4.74658580 7.38433831
C -1.25206130 -8.75470405 4.83862217
C -1.39605171 -9.30868965 3.55270592
C -1.40168737 -8.71889338 1.24739766
C -1.46077012 -8.43362171 -1.17358168
C -1.38288325 -7.64590513 -2.28703010
H -1.09290563 -5.63173714 -3.03278188
C -0.28139360 -3.40847651 7.54843220
H -0.01994883 -1.50547233 6.54476640
H -0.92219457 -7.24070963 6.89433908
H -0.57104141 -5.40568856 8.24422236
C -1.33564701 -9.58322551 5.96222821
C -1.62128003 -10.68180059 3.41216028
H -1.57907017 -9.76878862 1.02652253
H -1.63538837 -9.50141172 -1.26222260
H -1.49344797 -8.06937109 -3.27841014
H -0.17030727 -2.97886377 8.53710560
C -1.55951452 -10.94447303 5.80974632
H -1.22787692 -9.17956351 6.96071081
C -1.70232059 -11.49365178 4.53497409
H -1.73506407 -11.12992114 2.43350758
H -1.62268091 -11.57841014 6.68703803
H -1.87719011 -12.55697561 4.41553738
c h o n 0
3-21g
****
Ni Eu 0
SDD
****
Ni Eu
SDD
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发表于 Post on 2023-4-13 14:46:31
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