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高斯优化分析结构一直在进行已有1人参与
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我在做高斯优化分子结构，已经计算了7个小时了，还没计算完，还一直在更新，output文件末尾处如下所示，请问各位朋友，这是正常的吗还是我的计算机组选错了？ Rotational constants (GHZ): 0.2659901 0.0922086 0.0849328 Standard basis: 6-311G(d) (5D, 7F) There are 680 symmetry adapted cartesian basis functions of A symmetry. There are 648 symmetry adapted basis functions of A symmetry. 648 basis functions, 1144 primitive gaussians, 680 cartesian basis functions 117 alpha electrons 117 beta electrons nuclear repulsion energy 3557.2994141670 Hartrees. NAtoms= 56 NActive= 56 NUniq= 56 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3557.1562811323 Hartrees. One-electron integrals computed using PRISM. NBasis= 648 RedAO= T EigKep= 1.37D-04 NBF= 648 NBsUse= 648 1.00D-06 EigRej= -1.00D+00 NBFU= 648 Initial guess from the checkpoint file: "C:\Users\LL Wang\Desktop\TC\11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.014564 -0.005182 0.002452 Ang= -1.79 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1564.52483815 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0033 |
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最近出来的结果 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1564.52743436 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0034 |
2楼2023-03-10 20:45:54
paramecium86
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3楼2023-03-11 03:06:42