[molpro-user] [molpro user] multi convergence question
郑利敏
zhenglimin at wipm.ac.cn
Wed Apr 27 11:15:30 CEST 2016
Dear All,
I am trying to do a multi calculation for Ar-OH complex. I use 'file, 2, r10a000.wf,new' in the input file. I find the multi calculation is converged sometimes, and is not converged sometimes using the SAME input file. I am confusing about this. Any one has any idea about this fact? How to avoid the unconvegence calculation? Thanks in advance!
Best wishes,
-Limin
My input file
-------------
*** OH-Ar vdw ***
file,2,r06a000.wf,new
memory,200,m
symmetry,x
orient,noorient
angstrom
geometry={
H
O 1 r1
Ar 2 r2 1 a1 }
r1= 0.600000000000000
r2= 9.00000000000000
a1= 0.000000000000000E+000
basis=avtz
gprint,orbital,civector
{multi;
occ,12,3;closed,5,1;
thresh,pspace=10.0;
wf,27,1,1;
state,4;
weight,0.25,0.25,0.250,0.250;
maxit,40;
natorb,state=2;
canonical,state=2;
}
---
Some of converged output file:
-----------------------------------------
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
Not enough P space configurations found with threshold 0.40 for 4 states. Nplist= 2 threshold increased to 0.90
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 2.1 - 7.1 D1E=-0.854D-07 D2E= 0.993D-08
1 60 19 0 -601.59700906 -601.63711942 -0.04011036 0.26066559 0.00037826 0.00190831 0.53D+00 1.42
2 201 24 0 -601.61251848 -601.61868097 -0.00616249 0.17855115 0.00109809 0.06285584 0.94D+00 3.50
3 130 30 0 -601.61934127 -601.32973518 0.28960609 0.08189772 0.00004522 0.07680230 0.42D+00 5.72
4 40 18 0 -601.60986441 -601.62645434 -0.01658994 0.16668690 0.00001684 0.00001432 0.47D+00 7.22
5 40 15 0 -601.62669101 -601.62671151 -0.00002051 0.00648268 0.00000001 0.00000017 0.62D-02 8.47
6 48 11 0 -601.62671153 -601.62671153 -0.00000000 0.00000741 0.00000015 0.00000189 0.19D-02 9.73
7 36 11 0 -601.62671153 -601.62671153 -0.00000000 0.00001305 0.00000006 0.00000098 0.22D-02 10.95
8 37 10 0 -601.62671153 -601.62671153 -0.00000000 0.00001786 0.00000004 0.00000075 0.26D-02 12.16
9 37 10 0 -601.62671153 -601.62671153 -0.00000000 0.00002496 0.00000002 0.00000065 0.28D-02 13.36
10 37 10 0 -601.62671153 -601.62671153 -0.00000000 0.00003056 0.00000002 0.00000059 0.31D-02 14.59
11 37 11 0 -601.62671153 -601.62671153 -0.00000000 0.00003686 0.00000001 0.00000055 0.34D-02 15.82
12 37 11 0 -601.62671153 -601.62671154 -0.00000000 0.00004283 0.00000001 0.00000052 0.36D-02 17.06
13 37 11 0 -601.62671154 -601.62671154 -0.00000000 0.00004872 0.00000001 0.00000049 0.38D-02 18.29
14 37 11 0 -601.62671154 -601.62671155 -0.00000001 0.00005451 0.00000002 0.00000047 0.40D-02 19.50
15 38 11 0 -601.62671155 -601.62671156 -0.00000001 0.00006020 0.00000004 0.00000061 0.39D-02 20.74
16 38 11 0 -601.62671157 -601.62671157 -0.00000001 0.00005940 0.00000004 0.00000041 0.42D-02 21.96
17 40 11 0 -601.62671354 -601.62671360 -0.00000005 0.00006658 0.00000003 0.00001108 0.46D-03 23.18
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.14D-05
Some of unconverged output file:
------------------------------------------
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
Not enough P space configurations found with threshold 0.40 for 4 states. Nplist= 2 threshold increased to 0.90
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 2.1 - 7.1 D1E=-0.854D-07 D2E= 0.993D-08
1 60 19 0 -601.59700906 -601.63711942 -0.04011036 0.26066559 0.00037826 0.00190831 0.53D+00 1.42
2 201 24 0 -601.61251848 -601.61659440 -0.00407592 0.17855115 0.00160214 0.14146527 0.93D+00 3.47
3 40 18 0 -601.62434600 -601.62641266 -0.00206666 0.07127855 0.00001396 0.00001387 0.76D-01 4.93
4 39 13 0 -601.62642474 -601.62642498 -0.00000024 0.00064024 0.00000000 0.00000001 0.13D-02 6.15
5 50 12 0 -601.62642498 -601.62642498 -0.00000000 0.00000013 0.00000021 0.00000299 0.22D-02 7.85
6 38 12 0 -601.62642498 -601.62642498 -0.00000000 0.00001657 0.00000002 0.00000005 0.15D-02 9.07
7 38 10 0 -601.62642498 -601.62642498 -0.00000000 0.00000720 0.00000001 0.00000005 0.19D-02 10.32
8 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001276 0.00000004 0.00000005 0.17D-02 11.54
9 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001027 0.00000002 0.00000006 0.19D-02 12.78
10 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001237 0.00000001 0.00000005 0.19D-02 14.02
11 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001189 0.00000002 0.00000005 0.19D-02 15.26
12 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001288 0.00000002 0.00000005 0.19D-02 16.49
13 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001304 0.00000002 0.00000005 0.20D-02 17.73
14 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001367 0.00000002 0.00000005 0.20D-02 18.97
15 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001404 0.00000002 0.00000005 0.21D-02 20.22
16 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001455 0.00000002 0.00000005 0.21D-02 21.45
17 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001498 0.00000002 0.00000005 0.21D-02 22.69
18 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001545 0.00000002 0.00000005 0.21D-02 23.93
19 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001590 0.00000002 0.00000005 0.22D-02 25.17
20 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001636 0.00000001 0.00000005 0.22D-02 26.41
21 38 11 0 -601.62642498 -601.62642498 -0.00000000 0.00001681 0.00000001 0.00000006 0.22D-02 27.65
22 39 11 0 -601.62642499 -601.62642499 -0.00000000 0.00001726 0.00000001 0.00000005 0.23D-02 28.88
23 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00001784 0.00000001 0.00000005 0.23D-02 30.13
24 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00001824 0.00000001 0.00000006 0.23D-02 31.38
25 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00001873 0.00000001 0.00000006 0.24D-02 32.62
26 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00001916 0.00000001 0.00000006 0.24D-02 33.86
27 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00001963 0.00000001 0.00000006 0.24D-02 35.11
28 39 11 0 -601.62642499 -601.62642499 -0.00000000 0.00002007 0.00000001 0.00000006 0.24D-02 36.35
29 39 11 0 -601.62642499 -601.62642499 -0.00000000 0.00002052 0.00000001 0.00000006 0.25D-02 37.60
30 39 11 0 -601.62642499 -601.62642499 -0.00000000 0.00002097 0.00000001 0.00000006 0.25D-02 38.86
31 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00002142 0.00000001 0.00000005 0.25D-02 40.10
32 40 11 0 -601.62642499 -601.62642499 -0.00000000 0.00002184 0.00000001 0.00000006 0.25D-02 41.34
33 40 11 0 -601.62642499 -601.62642500 -0.00000000 0.00002230 0.00000001 0.00000006 0.26D-02 42.58
34 40 11 0 -601.62642500 -601.62642500 -0.00000000 0.00002273 0.00000001 0.00000006 0.26D-02 43.82
35 40 11 0 -601.62642500 -601.62642500 -0.00000000 0.00002318 0.00000001 0.00000006 0.26D-02 45.07
36 40 11 0 -601.62642500 -601.62642500 -0.00000000 0.00002361 0.00000001 0.00000006 0.26D-02 46.32
37 40 11 0 -601.62642500 -601.62642500 -0.00000000 0.00002405 0.00000002 0.00000006 0.27D-02 47.56
38 40 11 0 -601.62642500 -601.62642500 -0.00000000 0.00002448 0.00000002 0.00000006 0.27D-02 48.81
39 40 11 0 -601.62642500 -601.62642500 -0.00000000 0.00002491 0.00000002 0.00000007 0.27D-02 50.07
** WVFN **** MAXIMUM NUMBER OF ITERATIONS REACHED
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