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本帖最后由 luoxuping 于 2025-1-9 10:58 编辑
按照图片中的内容，想对Cr原子使用Stuttgart使用赝势，非金属元素使用6-31G(d)，但是报错，使用的是gaussian16版本
输入的gjf文件
%chk=TS2.chk
%mem=60GB
%nprocshared=40
# opt=(calcfc,ts,noeigen) freq M06L/genecp
scrf=(smd,solvent=methylcyclohexane) emp=gd3 g09defaults scf=xqc
TS2
1 4
P 8.52781700 3.50348300 11.16144300
P 5.61326200 4.61447200 11.40389000
C 9.43056100 2.93112400 12.63644600
C 10.29440000 1.83094100 12.64380200
H 10.51741600 1.30497100 11.71757800
C 10.87058200 1.40760200 13.83549200
H 11.54244600 0.55288400 13.83555500
C 10.58953200 2.07302200 15.02581200
H 11.04226500 1.73612400 15.95493400
C 9.73749900 3.17316400 15.02759000
H 9.52584100 3.70029600 15.95447400
C 9.16552400 3.60185200 13.83634900
H 8.50095400 4.47116400 13.82939600
C 9.59293600 3.16212600 9.73097500
C 9.00082500 2.86515400 8.49677000
H 7.92041500 2.74646800 8.42499500
C 9.78375100 2.71344900 7.35943100
H 9.31345400 2.47201400 6.40943000
C 11.16439000 2.86900800 7.43755300
H 11.77652400 2.74960600 6.54719200
C 11.76000500 3.17596200 8.65656800
H 12.83813300 3.29961400 8.72133100
C 10.98199600 3.32626800 9.79892300
H 11.45904800 3.56590100 10.74701300
C 7.14047500 2.32540900 10.97551000
C 5.91528400 2.86218700 11.04615100
H 5.03091800 2.22263200 10.95459900
C 7.40416200 0.84128400 10.81866700
H 8.46916300 0.71148700 10.57709700
C 7.12787600 0.13079900 12.14450900
H 7.69241100 0.56432500 12.97597000
H 7.39473200 -0.92860500 12.08144200
H 6.06462500 0.18695100 12.40375500
C 6.59402300 0.22235000 9.68569800
H 5.51724800 0.26508300 9.88121500
H 6.85126400 -0.83350000 9.56119000
H 6.77692400 0.71892100 8.72801400
C 4.58470400 5.15981900 9.94772900
H 3.58552500 4.72192400 10.09043700
C 5.19027800 4.62479600 8.65593600
H 6.22543200 4.96941900 8.52736300
H 4.62749600 4.98936300 7.79078200
H 5.19602100 3.53226500 8.60715900
C 4.47810900 6.67724000 9.88872800
H 4.11848000 7.13112700 10.81584900
H 3.79341200 6.98238800 9.09093200
H 5.45257000 7.12468400 9.65916100
C 4.42602500 4.38438900 12.82440600
H 3.78595400 3.55289100 12.49167800
C 3.52832000 5.57422000 13.12042300
H 4.08741400 6.44642600 13.46785900
H 2.82756800 5.31221500 13.91985900
H 2.92421100 5.87568700 12.26050300
C 5.19906900 3.93111600 14.05611100
H 5.81583300 3.04587800 13.86541100
H 4.51131600 3.67610400 14.86856400
H 5.85623200 4.72320800 14.43164400
Cr 7.76050600 5.86758900 11.63306700
C 10.74665200 8.43602600 9.91915500
C 9.61873500 9.45871900 9.98461900
H 10.67828200 7.87502600 8.97495300
H 11.69241200 8.98834900 9.85592100
H 9.69382900 10.01171200 10.93265900
H 9.80911300 10.20983800 9.20997200
C 7.34883400 8.94379700 11.09238400
C 8.18639600 8.92681600 9.81888700
H 7.34457700 9.96181600 11.50547200
H 6.30339300 8.73408100 10.83788200
H 8.20662000 7.90312000 9.40684700
H 7.65888700 9.52124900 9.06428100
C 9.87770300 6.27565700 11.06742100
C 10.86086000 7.45024300 11.07706600
H 9.83851200 5.84900400 10.05722200
H 10.28032200 5.49929800 11.73282000
H 10.81343200 7.99653700 12.03194600
H 11.87252900 7.02222900 11.05271000
C 7.77192800 7.97726500 12.19166500
C 6.72448500 7.19271100 12.81503600
H 8.77136500 7.20410400 11.61347500
H 8.53422500 8.37009400 12.87581100
H 5.70090800 7.44450900 12.54555400
H 6.83125400 6.92853900 13.87022500
Cr 0
SDD
****
P 0
6-31G*
****
C 0
6-31G*
****
H 0
6-31G*
****
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发表于 Post on 2025-1-9 10:55:54
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发表于 Post on 2025-1-10 00:12:20
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