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标题: IRC校正步的收敛条件是什么？ [打印本页]

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Author: mfdsrax2 时间: 2022-5-31 14:06
标题: IRC校正步的收敛条件是什么？
我看收敛条件写的是阈值0.010000，究竟是哪个值小于这个数就算收敛？

下面是一个收敛的和不收敛的结果，差别究竟在哪里？

(Enter D:\G16W\l123.exe)
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Pt 61 Step number 1 out of a maximum of  20
Using modified Bulirsch-Stoer corrector integration.
Using distance weighted interpolants to fit PES.
PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1
Modified Bulirsch-Stoer Extrapolation Cycles:
EPS = 0.000010000000000
Cycle    1 NS= 48
   PEZero:  N= 2 I= 1 D=  7.82D-04 Err=  4.77D-02
Cycle    2 NS= 64 Truncation Error =  0.047686271
   PEZero:  N= 3 I= 2 D=  7.82D-04 Err=  2.87D-02
   PEZero:  N= 3 I= 1 D=  1.56D-03 Err=  4.61D-03
Cycle    3 NS= 96 Truncation Error =  0.004607052
   PEZero:  N= 4 I= 3 D=  3.91D-04 Err=  2.36D-05
   PEZero:  N= 4 I= 2 D=  1.17D-03 Err=  2.87D-02
Cycle    4 NS= 128 Truncation Error =  0.000023609
   PEZero:  N= 5 I= 4 D=  3.91D-04 Err=  1.57D-05
   PEZero:  N= 5 I= 3 D=  7.82D-04 Err=  3.07D-08
   PEZero:  N= 5 I= 2 D=  1.56D-03 Err=  2.30D-03
Cycle    5 NS= 192 Truncation Error =  0.000000031
BS completed in 5 cycles and    528 integration steps.
Maximum DWI energy std dev =  0.000000060 at pt 17
Maximum DWI gradient std dev =  0.015032581 at pt 82
SUMMARY OF CORRECTOR INTEGRATION:
Predictor End Point Energy =  -708.755793
Old End Point Energy    =  -708.755793
Corrected End Point Energy =  -708.755793
Predictor End-Start Dist.  =    0.150096
Old End-Start Dist.       =    0.150096
New End-Start Dist.       =    0.150049
New End-Old End Dist.    =    0.000561
CORRECTOR INTEGRATION CONVERGENCE:
Recorrection delta-x convergence threshold: 0.010000
Delta-x Convergence Met
Point Number:  61       Path Number: 1

(Enter D:\G16W\l123.exe)
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Error in corrector energy =          0.0000000000
Magnitude of corrector gradient =    0.0000519563
Magnitude of analytic gradient =    0.0000516573
Magnitude of difference =          0.0000007424
Angle between gradients (degrees)= 0.7516
Pt 62 Step number  14 out of a maximum of  20
Using modified Bulirsch-Stoer corrector integration.
Using distance weighted interpolants to fit PES.
PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1
Modified Bulirsch-Stoer Extrapolation Cycles:
EPS = 0.000010000000000
Cycle    1 NS= 48
   PEZero:  N= 2 I= 1 D=  7.79D-04 Err=  1.72D-02
Cycle    2 NS= 64 Truncation Error =  0.017173913
   PEZero:  N= 3 I= 2 D=  7.79D-04 Err=  2.19D-02
   PEZero:  N= 3 I= 1 D=  1.56D-03 Err=  1.57D-02
Cycle    3 NS= 96 Truncation Error =  0.015739839
   PEZero:  N= 4 I= 3 D=  3.89D-04 Err=  2.76D-02
   PEZero:  N= 4 I= 2 D=  1.17D-03 Err=  1.48D-02
   PEZero:  N= 4 I= 1 D=  1.95D-03 Err=  8.38D-03
Cycle    4 NS= 128 Truncation Error =  0.008375359
   PEZero:  N= 5 I= 4 D=  3.89D-04 Err=  2.18D-02
   PEZero:  N= 5 I= 3 D=  7.79D-04 Err=  5.93D-03
   PEZero:  N= 5 I= 2 D=  1.56D-03 Err=  2.37D-03
   PEZero:  N= 5 I= 1 D=  2.34D-03 Err=  5.16D-03
Cycle    5 NS= 192 Truncation Error =  0.002367861
   PEZero:  N= 6 I= 5 D=  1.95D-04 Err=  1.48D-02
   PEZero:  N= 6 I= 4 D=  5.84D-04 Err=  4.04D-03
   PEZero:  N= 6 I= 3 D=  9.74D-04 Err=  5.55D-03
Cycle    6 NS= 256 Truncation Error =  0.004040592
   PEZero:  N= 7 I= 6 D=  1.95D-04 Err=  9.80D-03
   PEZero:  N= 7 I= 5 D=  3.89D-04 Err=  2.89D-03
   PEZero:  N= 7 I= 4 D=  7.79D-04 Err=  4.91D-03
Cycle    7 NS= 384 Truncation Error =  0.002888037
   PEZero:  N= 8 I= 7 D=  9.74D-05 Err=  7.35D-03
   PEZero:  N= 8 I= 6 D=  2.92D-04 Err=  2.19D-03
   PEZero:  N= 8 I= 5 D=  4.87D-04 Err=  4.36D-03
Cycle    8 NS= 512 Truncation Error =  0.002188479
   PEZero:  N= 9 I= 8 D=  9.74D-05 Err=  5.10D-03
   PEZero:  N= 9 I= 7 D=  1.95D-04 Err=  1.37D-03
   PEZero:  N= 9 I= 6 D=  3.89D-04 Err=  2.47D-03
Cycle    9 NS= 768 Truncation Error =  0.001372260
   PEZero:  N=10 I= 9 D=  4.87D-05 Err=  3.75D-03
   PEZero:  N=10 I= 8 D=  1.46D-04 Err=  5.20D-04
   PEZero:  N=10 I= 7 D=  2.43D-04 Err=  1.45D-03
Cycle 10 NS=  1024 Truncation Error =  0.000520340
   PEZero:  N=11 I=10 D=  4.87D-05 Err=  2.46D-03
   PEZero:  N=11 I= 9 D=  9.74D-05 Err=  1.58D-04
   PEZero:  N=11 I= 8 D=  1.95D-04 Err=  2.65D-04
Cycle 11 NS=  1536 Truncation Error =  0.000157546
Maximum DWI energy std dev =  0.000000131 at pt 128
Maximum DWI gradient std dev =  0.125448359 at pt 182
WARNING: Bulirsch-Stoer Method is not Converging
SUMMARY OF CORRECTOR INTEGRATION:
Predictor End Point Energy =  -708.755820
Old End Point Energy    =  -708.755820
Corrected End Point Energy =  -708.755820
Predictor End-Start Dist.  =    0.149565
Old End-Start Dist.       =    0.147013
New End-Start Dist.       =    0.147013
New End-Old End Dist.    =    0.000030
CORRECTOR INTEGRATION CONVERGENCE:
Recorrection delta-x convergence threshold: 0.010000
Delta-x Convergence NOT Met
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Leave Link  123 at Tue May 31 02:27:28 2022, MaxMem=  1073741824 cpu:             0.0 elap:             0.4

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