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