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feiyang1210木虫 (正式写手)
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[求助]
BSSE校正出错
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输入文件如下： %chk=1bsse.chk %mem=800MB %nprocshared=4 # MP2/6-31g(d,p) Counterpoise=2 [No Title] 0 1 0 1 0 1 C 6.27618700 -0.32571400 0.76813400 C 5.35158700 0.37000800 0.10162100 C 3.92092700 0.00495900 0.05473300 O 3.09606800 0.65936600 -0.56809000 O 3.60763100 -1.10195400 0.75050500 C -0.78439500 -0.78355200 -0.34354600 C -1.98559700 -1.45433100 -0.12543700 C -3.12258800 -0.70990800 0.16471700 C -3.06602000 0.68084100 0.23609800 C -1.85354800 1.32370100 0.01683000 C -0.66622900 0.61666800 -0.27853000 O 0.45035700 1.32125400 -0.47670000 Cl -1.78625500 3.06652800 0.11089600 Cl -4.64820900 -1.53205600 0.44401900 Cl 0.63850400 -1.74903400 -0.74136300 H 7.31581200 -0.01430500 0.77356300 H 6.01899900 -1.22052600 1.32478900 H 5.59312900 1.26708400 -0.45856600 H 2.65573500 -1.26950700 0.62616800 H -2.02505300 -2.53439800 -0.18717600 H -3.95155900 1.26147400 0.46162300 H 1.26987500 0.79235200 -0.58422900 输出文件： %chk=1bsse.chk %mem=800MB %nprocshared=4 Will use up to 4 processors via shared memory. ------------------------------- # MP2/6-31g(d,p) Counterpoise=2 ------------------------------- 1/38=1,62=2/1; 2/12=2,17=6,18=5,40=1/2; 1/38=1,53=5172,62=2/22; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/53=4052,62=2,63=1/22; 3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/53=3042,62=2,63=2/22; 3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/53=2032,62=2,63=3/22; 3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/53=1022,62=2,63=4/22; 3/5=7,6=11,7=101,11=9,16=1,25=1,30=1,82=7/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 1/53=5014,62=2,63=5/22; 99/5=1,9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 1 in fragment 1. Charge = 0 Multiplicity = 1 in fragment 2. C 6.27619 -0.32571 0.76813 C 5.35159 0.37001 0.10162 C 3.92093 0.00496 0.05473 O 3.09607 0.65937 -0.56809 O 3.60763 -1.10195 0.75051 C -0.7844 -0.78355 -0.34355 C -1.9856 -1.45433 -0.12544 C -3.12259 -0.70991 0.16472 C -3.06602 0.68084 0.2361 C -1.85355 1.3237 0.01683 C -0.66623 0.61667 -0.27853 O 0.45036 1.32125 -0.4767 Cl -1.78626 3.06653 0.1109 Cl -4.64821 -1.53206 0.44402 Cl 0.6385 -1.74903 -0.74136 H 7.31581 -0.01431 0.77356 H 6.019 -1.22053 1.32479 H 5.59313 1.26708 -0.45857 H 2.65574 -1.26951 0.62617 H -2.02505 -2.5344 -0.18718 H -3.95156 1.26147 0.46162 H 1.26988 0.79235 -0.58423 Atoms in 1 fragments were given but there should be 2. Error termination via Lnk1e in /usr/g09/l101.exe at Mon Mar 21 20:13:07 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 刚开始学习BSSE校正，求助如何解决啊，谢谢 |
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feiyang1210
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