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小白如水

铁杆木虫 (小有名气)

应助: 3 (幼儿园)
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虫号: 1049434
注册: 2010-06-29
专业: 分离过程

[求助] BSSE输入文件出现警告

做BSSE校正，counterpoise=2校正后出现警告Some specified charge/mutiplcity is not fully supported. User may need to edit the charge/multiplicity of the final job file.
怎么办

# b3lyp/6-31+g(d,p) counterpoise=2

Title Card Required

-1 1 0 1 -1 1
C                -0.82457900 1.41295200 -0.18878600 1
C                -0.15583700 0.05363300 -0.51747000 1
C                0.74394200 -0.66504300 0.56269100 1
C                -0.22277100 -1.73989400 1.13230300 1
O                -1.26036300 -1.97407100 0.21837000 1
C                -1.32182000 -0.93735200 -0.76776000 1
C                -1.04190900 -1.57617800 -2.13554200 1
O                0.00612900 -0.98673700 -2.71586700 1
C                0.65105000 0.01942800 -1.84973200 1
C                2.05508200 -0.44621500 -1.51705800 1
C                1.90553900 -1.34037500 -0.27236000 1
C                3.26764400 -1.76259400 0.38425500 1
C                4.07364000 -2.53150700 -0.69370700 1
C                4.14447100 -0.57812500 0.85296800 1
C                3.04190500 -2.74886400 1.55339700 1
O                -1.67116400 -2.48412600 -2.63968900 1
C                -2.65720700 -0.13083900 -0.79266300 1
O                -3.46506300 -0.39897800 -1.93258900 1
C                -3.48660000 -0.15386300 0.50933600 1
C                -4.58643700 -1.20660700 0.61882400 1
C                -4.00102100 1.28404200 0.59742400 1
O                -3.21172300 2.10722500 -0.14870300 1
C                -2.20531100 1.34750500 -0.85523100 1
O                -4.94230500 1.69608300 1.23141500 1
O                -0.76792200 -1.22945900 2.36461600 1
C                -0.10364000 -0.10116000 2.77547100 1
O                -0.43569100 0.50342000 3.75909000 1
C                1.08624400 0.16174000 1.84201400 1
O                1.32074500 1.52793000 1.79116000 1
H                -0.96189200 1.53961400 0.88706600 1
H                0.62905200 0.96024500 -2.39987400 1
H                2.64738800 0.44844000 -1.30410200 1
H                2.49591800 -0.96694800 -2.37103900 1
H                1.47028600 -2.29228300 -0.61875200 1
H                4.39064800 -1.87550600 -1.50917400 1
H                4.97734900 -2.96249300 -0.24724200 1
H                3.48775000 -3.35312100 -1.12395000 1
H                5.12498300 -0.95907800 1.16470800 1
H                4.30703600 0.15504900 0.05867500 1
H                3.72603200 -0.03394600 1.70179200 1
H                2.49207500 -3.63788700 1.21988900 1
H                4.00725400 -3.08882400 1.94643500 1
H                2.49370300 -2.30917200 2.39190000 1
H                -2.80395500 -0.27380400 1.35979500 1
H                -5.15156800 -1.04665600 1.54079500 1
H                -5.27992700 -1.13924500 -0.22330300 1
H                -4.15060200 -2.20961200 0.64340300 1
H                -2.20603100 1.70917900 -1.88633000 1
H                1.91858100 -0.35906900 2.34148500 1
H                0.22984800 -2.70593400 1.36176500 1
H                1.84684000 1.84091000 1.00294300 1
H                -3.43187900 -1.34666800 -2.13925700 1
H                -0.21377900 2.25584500 -0.51859500 1
Br                2.60569800 2.89704500 -0.74662000 2

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