标题: gaussian tddft计算与单点能计算求助 [打印本页] 作者Author: 小西瓜123 时间: 2018-6-4 10:12 标题: gaussian tddft计算与单点能计算求助 首先是tddft的问题，我的输入文件如下（这是log文件里的输入文件部分）
%chk=d2-c6h4cl2-bp86
%nproc=8
Will use up to 8 processors via shared memory.
%mem=16gb
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# bp86/6-311+g* SCRF=(solvent=o-DiChloroBenzene) td(singlets,nstates=2
00) Integral(Grid=Ultrafine,Acc2e=12)
d2-c6h4cl2-bp86
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.66791 -6.84038 -6.8591
C -3.07753 -6.29051 -5.46838
C -1.14854 -5.53167 -6.77118
C -1.39908 -7.84232 -6.27723
C -2.59879 -7.56906 -5.58664
C -2.35816 -5.25483 -6.06994
C -0.60105 -4.27378 -7.19604
C -2.53836 -3.82968 -6.0711
N -1.53094 -3.34703 -6.84527
H 0.24741 -7.04664 -7.37539
H -1.05719 -8.85562 -6.34045
H -3.13764 -8.38162 -5.14263
……
但是算了有10天了，还是没有算出来，
以下是现在的输出信息
New state 65 was old state 66
New state 66 was old state 65
New state 134 was old state 135
New state 135 was old state 134
Iteration 4 Dimension 1949 NMult 1795 NNew 154
New state 126 was old state 127
New state 127 was old state 126
Iteration 5 Dimension 2106 NMult 1949 NNew 157
New state 133 was old state 134
New state 134 was old state 133
Iteration 6 Dimension 2249 NMult 2106 NNew 143
New state 109 was old state 110
New state 110 was old state 109
Iteration 7 Dimension 2382 NMult 2249 NNew 133
New state 96 was old state 97
New state 97 was old state 96
Iteration 8 Dimension 2503 NMult 2382 NNew 121
Iteration 9 Dimension 2613 NMult 2503 NNew 110
Iteration 10 Dimension 2712 NMult 2613 NNew 99
Iteration 11 Dimension 2796 NMult 2712 NNew 84
Iteration 12 Dimension 2871 NMult 2796 NNew 75
Iteration 13 Dimension 2932 NMult 2871 NNew 61
0 1
C -9.606843 0.864127 4.013825
C -8.160326 0.764237 3.926137
C -7.454728 1.598095 3.056540
C -8.168225 2.564706 2.237198
C -9.558891 2.657211 2.321500
C -10.291099 1.793479 3.226907
C -10.140284 -0.477260 4.180657
C -9.022668 -1.406109 4.194830
C -7.799328 -0.639835 4.038450
C -6.746722 -1.153088 3.278028
C -6.361909 1.061698 2.263898
C -7.514605 2.622818 0.942856
C -8.276899 2.755341 -0.222504
C -9.722076 2.854705 -0.131645
C -10.352105 2.813436 1.112571
C -11.580571 2.053358 1.277483
C -11.541190 1.419876 2.581053
……
输出文件
Rotational constants (GHZ): 0.0115892 0.0036167 0.0030580
Standard basis: 6-311+G(d) (5D, 7F)
3272 basis functions, 5358 primitive gaussians, 3415 cartesian basis functions
460 alpha electrons 460 beta electrons
nuclear repulsion energy 27888.4086998632 Hartrees.
NAtoms= 185 NActive= 185 NUniq= 185 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis= 3272 RedAO= T EigKep= 1.03D-06 NBF= 3272
NBsUse= 3181 1.00D-06 EigRej= 9.62D-07 NBFU= 3181
ExpMin= 3.15D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 4538 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 4538 AccDes= 0.00D+00 IRadAn= 5 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= 2001
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
Symmetry not used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
请各位老师指点迷津，谢谢