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各位老师好，最近刚刚入门量子化学高斯计算。想向各位老师请教一些高斯关于scf收敛的问题。
体系是自己从mof的晶胞上截取了一个团簇，团簇为离子晶体。将团簇的电荷加氢中和掉（即配体对苯二甲酸用甲酸代替），随后去掉一个HCOO-配体，作为缺陷位点。Ti作为不饱和配位的活性位点，活化羰基氧。如下图
can
想优化一个反应物结构，图中红圈的物质。产物的电荷数我设为了-1，因为考虑到缺少了一个HCOO-离子。自旋多重度我设为了3，不知道合不合理，我想的是氧从碳上面夺取了一个电子，这样碳和氧都具有一个单电子，而钛氧之间为离子键，无共价键作用。所以体系的单电子数为2，自旋多重度为单电子数+1=3。
输入文件如下：
%nprocshared=56
%mem=20GB
%chk=/fs2/home/wangchuan5/test20240821/gaussian/product_modify/product1.chk
# opt=cartesian freq ub3lyp/genecp nosymm em=gd3bj pseudo=read
react1
1 3
C -1 14.60421700 14.32228600 28.65991000
O -1 14.24510400 14.97691700 25.13579600
O -1 15.91369800 13.47861800 25.41177600
O -1 15.66308600 13.72880000 28.28523900
O -1 13.99449000 15.22710000 28.00925900
O -1 12.53411300 16.61242900 26.30272500
O -1 17.46022300 12.18908000 27.11748300
O -1 16.33822400 15.89186700 26.69724200
C -1 14.94394300 13.98314100 24.76467800
Ti -1 14.60893000 16.49956400 26.49350600
Ti -1 17.12703600 14.23846800 26.90999400
O -1 21.36354000 13.78999100 25.85997900
O -1 22.87443400 15.46994900 25.84548300
O -1 22.62382700 15.72013300 28.71894700
O -1 21.11292900 14.04017400 28.73344100
O -1 19.71584200 12.31795300 27.30298800
O -1 24.17638500 17.27760300 27.26019800
O -1 18.58638400 14.36337700 25.76391700
O -1 18.36945300 14.57993600 28.25120100
O -1 20.46508400 16.12765300 27.03664100
C -1 18.61663600 11.67602800 27.26301200
C -1 22.36234000 14.40698700 25.37477700
C -1 22.02261400 14.74613100 29.27000900
Ti -1 19.84434600 14.39372000 27.13347000
Ti -1 22.12446900 16.92896000 27.11159300
O 0 15.47741300 22.15358800 24.60130400
O -1 13.97470600 20.42468000 24.63790600
O -1 13.72408700 20.67486800 27.51133600
O 0 15.19305800 22.40292200 27.45737700
O -1 12.42223500 18.86716700 26.09669000
O -1 14.80562900 17.75825200 25.13859600
O -1 14.58869400 17.97481400 27.62588000
O 0 16.28218400 19.98945600 26.25895200
C -1 11.90046700 17.70674200 26.15218400
C -1 14.57620400 21.39857300 24.08702500
C -1 14.23650400 21.73769700 27.98218100
Ti 0 16.60783700 21.89001000 26.16241000
Ti -1 14.47432600 19.21587300 26.24521500
O -1 22.60422100 20.91773100 25.34761100
O 0 20.97311700 22.51163100 25.04030300
O 0 20.73994800 22.75166700 27.93283900
O -1 22.35362700 21.16792400 28.22103100
O -1 24.06450200 19.53235000 27.05421300
O -1 22.00992100 18.16986800 25.73108100
O 0 18.24502600 21.67354600 25.28844800
O -1 21.79299400 18.38642900 28.21837200
O 0 18.00824300 22.14234300 27.41233600
O 0 20.18303600 20.36107400 26.57584500
C -1 24.69816000 18.43793100 27.20468600
C -1 21.99415900 21.82238100 24.69708100
C -1 21.65446700 22.16151800 28.59221600
Ti -1 21.98954300 19.64520700 26.86324600
Ti 0 19.61011000 22.28051600 26.41122500
H -1 22.42718200 22.12368400 23.71553600
H -1 21.91682200 22.63315600 29.56712000
H -1 14.68191200 13.51176100 23.78981000
H -1 22.83135300 13.97737500 24.46003100
H -1 25.80014800 18.50089200 27.29531000
H -1 22.32099800 14.48685700 30.31166300
H -1 18.67129300 10.57446900 27.36368800
H -1 14.17145800 14.02123800 29.64143400
H -1 13.76721600 22.16753600 28.89687900
H -1 14.27768000 21.65806300 23.04530600
H -1 10.79847900 17.64378100 26.06155300
C 0 18.33851600 25.36144300 21.20584900
C 0 18.16919600 24.09608900 22.05390600
C 0 18.21981700 24.40871500 23.55042700
C 0 19.52698500 25.16173500 23.94029900
C 0 19.64738500 26.43703100 23.09220900
C 0 19.62235800 26.10603100 21.59262600
C 0 20.83034200 27.29133200 23.49470800
O 0 21.82770500 27.32275200 22.63376400
O 0 19.56634700 26.37396000 26.07877500
C 0 19.49107900 25.26020100 25.44956600
O 0 20.83317800 27.92691600 24.55353900
O 0 19.25287400 24.25681400 26.14385700
C 0 22.98978000 28.14811700 22.97408300
C 0 25.15232400 29.00351600 22.13254600
C 0 24.01718400 27.99522800 21.86290500
C 0 26.24607700 29.04795700 21.06255000
C 0 27.29073200 30.13754000 21.33274000
C 0 24.50643700 26.53122500 21.73538700
C 0 24.73972600 26.07618700 20.29074600
C 0 28.39391700 30.17886000 20.27202300
H 0 17.47518100 26.02438300 21.35645700
H 0 18.35927700 25.11163800 20.14113600
H 0 17.22434800 23.59292200 21.82237000
H 0 18.97383500 23.38663000 21.81436500
H 0 18.17333100 23.48536900 24.12453900
H 0 17.35869000 25.02715500 23.83286000
H 0 20.36191700 24.47689500 23.71240500
H 0 18.76664400 27.05506400 23.31832100
H 0 20.49807300 25.49589200 21.34154500
H 0 19.71398600 27.03092000 21.01920000
H 0 20.03751500 27.09387500 25.54645000
H 0 23.37129200 27.80757800 23.94143300
H 0 22.64901500 29.18117800 23.07875700
H 0 25.61167900 28.77062500 23.10420900
H 0 24.71862100 30.00830900 22.23093500
H 0 23.51979000 28.28005500 20.92449000
H 0 26.75423200 28.07739500 21.00521400
H 0 25.78976000 29.21897400 20.07776200
H 0 27.73676300 29.97087300 22.32262900
H 0 26.79016600 31.11382000 21.38239000
H 0 25.42348600 26.40255600 22.32385100
H 0 23.75608300 25.86520500 22.18144300
H 0 23.81151400 26.13644900 19.71112700
H 0 25.08985900 25.03947600 20.25873600
H 0 25.48582300 26.69413200 19.78363000
H 0 27.97818500 30.37577300 19.27713800
H 0 28.93293600 29.22557100 20.22444900
H 0 29.12490000 30.96418800 20.48868300
H 0 16.87563100 19.48593600 25.72682300
H 0 19.71140900 19.81467600 25.96517400
H 0 16.85901800 16.34369500 26.04400100
H 0 19.96870200 16.55630300 26.35064700
C H O 0
6-31+G**
****
Ti 0
LANL2DZ
****
Ti 0
LANL2DZ
错误提示为：
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(UB3LYP) = -4380.12517125 A.U. after 129 cycles
NFock=128 Conv=0.26D-07 -V/T= 2.0736
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0215 S= 1.0071
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0215, after 2.0001
Convergence failure -- run terminated.
Error termination via Lnk1e in /fs2/home/wangchuan5/g09/l502.exe at Mon Sep 2 10:38:49 2024.
Job cpu time: 26 days 17 hours 23 minutes 6.8 seconds.
File lengths (MBytes): RWF= 2577 Int= 0 D2E= 0 Chk= 194 Scr= 1
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 0000151352fda4bb
rdx 0000000000000000, rsp 00007ffe9f191e98, rbp 00007ffe9f192410
rsi 000000000000000b, rdi 00000000003a8d72, r8 0000000500001000
r9 0000151353b3f740, r10 0000000000000006, r11 0000000000000202
r12 0000000000000000, r13 0000000000000000, r14 00007ffe9f192458
r15 00000000000003e6
--- traceback not available
srun: error: cn5257: task 0: Exited with exit code 1
real 701m46.401s
user 0m0.010s
sys 0m0.052s
请问一下各位老师，是我的scf不收敛还是自旋多重度设置得有问题？
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发表于 Post on 2024-9-2 12:18:13
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