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kwit金蟲 (初入文壇)
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[求助]
請(qǐng)教g03的問題
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輸入命令執(zhí)行:g03 p1.com,計(jì)算結(jié)果保存到p1.cube中,請(qǐng)問cube文件中的值是靜電勢(shì)還是靜電能?(p1.com和p1.cube文件內(nèi)容貼在下面) p1.com文件內(nèi)容如下: #am1 cube=(cards,potential) test nosymm title card 0 1 N 0.000 1.335 0.000 H 0.952 1.672 -0.000 C -0.683 1.818 1.183 H -1.701 1.430 1.138 C -0.705 3.339 1.221 O -0.184 3.993 0.319 C 0.007 1.330 2.453 H 0.065 0.242 2.439 H 0.997 1.785 2.442 C -0.635 1.784 3.742 C -0.087 1.397 4.971 H 0.803 0.768 4.997 C -1.778 2.592 3.709 H -2.204 2.894 2.752 C -0.682 1.817 6.166 H -0.256 1.516 7.123 C -2.373 3.013 4.904 H -3.262 3.642 4.878 C -1.825 2.625 6.133 H -2.288 2.953 7.064 p1.cube -1 -64.000000 -64.000000 -64.000000 256 0.529177 0.000000 0.000000 256 0.000000 0.529177 0.000000 256 0.000000 0.000000 0.529177 p1.cube文件內(nèi)容如下: title card SCF Total Density 20 -120.942473 -120.942473 -120.942473 256 1.000000 0.000000 0.000000 256 0.000000 1.000000 0.000000 256 0.000000 0.000000 1.000000 7 7.000000 0.000000 2.522784 0.000000 1 1.000000 1.799019 3.159622 0.000000 6 6.000000 -1.290683 3.435522 2.235546 1 1.000000 -3.214424 2.702308 2.150508 6 6.000000 -1.332257 6.309796 2.307356 8 8.000000 -0.347710 7.545676 0.602823 6 6.000000 0.013228 2.513336 4.635498 1 1.000000 0.122832 0.457314 4.609042 1 1.000000 1.884057 3.373161 4.614711 6 6.000000 -1.199976 3.371271 7.071355 6 6.000000 -0.164406 2.639947 9.393829 1 1.000000 1.517450 1.451310 9.442961 6 6.000000 -3.359933 4.898170 7.008994 1 1.000000 -4.164956 5.468867 5.200526 6 6.000000 -1.288793 3.433632 11.652051 1 1.000000 -0.483770 2.864825 13.460519 6 6.000000 -4.484320 5.693745 9.267217 1 1.000000 -6.164287 6.882383 9.218084 6 6.000000 -3.448750 4.960531 11.589690 1 1.000000 -4.323693 5.580361 13.349025 -1.31931E-05 -1.32103E-05 -1.32266E-05 -1.32420E-05 -1.32565E-05 -1.32700E-05 -1.32825E-05 -1.32940E-05 -1.33045E-05 -1.33139E-05 -1.33222E-05 -1.33295E-05 -1.33357E-05 -1.33407E-05 -1.33445E-05 -1.33472E-05 -1.33487E-05 -1.33490E-05 -1.33481E-05 -1.33458E-05 -1.33423E-05 -1.33375E-05 -1.33314E-05 -1.33239E-05 -1.33150E-05 -1.33048E-05 -1.32931E-05 -1.32800E-05 -1.32654E-05 -1.32494E-05 -1.32318E-05 -1.32128E-05 -1.31922E-05 -1.31700E-05 -1.31463E-05 -1.31209E-05 -1.30940E-05 -1.30654E-05 -1.30351E-05 -1.30032E-05 -1.29695E-05 -1.29342E-05 -1.28971E-05 -1.28582E-05 -1.28176E-05 -1.27752E-05 -1.27310E-05 -1.26850E-05 -1.26372E-05 -1.25875E-05 -1.25360E-05 -1.24825E-05 -1.24272E-05 -1.23700E-05 -1.23109E-05 -1.22499E-05 -1.21869E-05 -1.21220E-05 -1.20552E-05 -1.19864E-05 -1.19156E-05 -1.18428E-05 -1.17681E-05 -1.16914E-05 -1.16127E-05 -1.15320E-05 -1.14494E-05 -1.13647E-05 -1.12781E-05 -1.11894E-05 -1.10988E-05 -1.10062E-05 -1.09116E-05 -1.08150E-05 -1.07165E-05 -1.06160E-05 -1.05135E-05 -1.04091E-05 -1.03027E-05 -1.01945E-05 -1.00843E-05 -9.97216E-06 -9.85818E-06 -9.74232E-06 -9.62461E-06 -9.50506E-06 -9.38369E-06 -9.26053E-06 -9.13559E-06 -9.00889E-06 -8.88046E-06 -8.75033E-06 -8.61851E-06 -8.48504E-06 -8.34994E-06 -8.21325E-06 -8.07498E-06 -7.93518E-06 -7.79388E-06 -7.65110E-06 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4.67853E-06 4.79747E-06 4.91472E-06 5.03029E-06 5.14414E-06 5.25629E-06 5.36672E-06 5.47542E-06 5.58239E-06 5.68762E-06 5.79111E-06 5.89285E-06 5.99285E-06 6.09109E-06 6.18759E-06 6.28233E-06 6.37533E-06 6.46657E-06 6.55607E-06 6.64383E-06 6.72984E-06 6.81413E-06 6.89668E-06 6.97751E-06 7.05662E-06 7.13402E-06 7.20972E-06 7.28372E-06 7.35604E-06 7.42668E-06 7.49565E-06 7.56297E-06 7.62864E-06 7.69268E-06 7.75510E-06 7.81591E-06 7.87512E-06 7.93274E-06 7.98880E-06 8.04330E-06 8.09625E-06 8.14768E-06 8.19759E-06 8.24601E-06 8.29294E-06 8.33840E-06 8.38242E-06 8.42499E-06 8.46615E-06 8.50590E-06 8.54427E-06 8.58126E-06 8.61690E-06 8.65121E-06 8.68420E-06 8.71588E-06 8.74628E-06 8.77541E-06 8.80330E-06 8.82995E-06 8.85538E-06 8.87962E-06 8.90268E-06 8.92457E-06 8.94532E-06 8.96495E-06 8.98346E-06 9.00088E-06 9.01723E-06 9.03252E-06 9.04677E-06 9.06000E-06 9.07223E-06 9.08346E-06 9.09372E-06 9.10303E-06 9.11141E-06 -1.32927E-05 -1.33105E-05 -1.33275E-05 -1.33435E-05 -1.33586E-05 -1.33727E-05 -1.33859E-05 -1.33980E-05 -1.34091E-05 -1.34191E-05 -1.34281E-05 -1.34359E-05 -1.34427E-05 -1.34482E-05 -1.34527E-05 -1.34559E-05 -1.34580E-05 -1.34588E-05 -1.34583E-05 -1.34566E-05 -1.34536E-05 -1.34493E-05 -1.34436E-05 -1.34366E-05 -1.34281E-05 -1.34183E-05 -1.34071E-05 -1.33944E-05 -1.33802E-05 -1.33645E-05 -1.33473E-05 -1.33286E-05 -1.33083E-05 -1.32864E-05 -1.32630E-05 -1.32379E-05 -1.32112E-05 -1.31828E-05 -1.31527E-05 -1.31209E-05 -1.30875E-05 -1.30522E-05 -1.30152E-05 -1.29765E-05 -1.29359E-05 -1.28936E-05 -1.28494E-05 -1.28034E-05 -1.27555E-05 -1.27057E-05 -1.26541E-05 -1.26006E-05 -1.25451E-05 -1.24877E-05 -1.24284E-05 -1.23672E-05 -1.23039E-05 -1.22387E-05 -1.21716E-05 -1.21024E-05 -1.20312E-05 -1.19581E-05 -1.18829E-05 -1.18057E-05 -1.17265E-05 -1.16453E-05 -1.15621E-05 -1.14768E-05 -1.13895E-05 -1.13002E-05 -1.12089E-05 -1.11155E-05 -1.10201E-05 -1.09227E-05 -1.08234E-05 -1.07220E-05 -1.06186E-05 -1.05132E-05 -1.04059E-05 -1.02966E-05 -1.01854E-05 -1.00722E-05 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版主 (著名寫手)
版主 (著名寫手)
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