Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP
1 -361.709645945 -361.709645945 0.027908 1.794E-02 1 0.0000
2 -361.729569098 -0.019923153 0.005346 1.101E-02 1 0.0000
3 -361.730056729 -0.000487630 0.002289 1.488E-03 1 0.0000
4 -361.730141490 -0.000084761 0.000999 4.473E-04 1 0.0000
5 -361.730170302 -0.000028812 0.000473 1.652E-04 1 0.0000
6 -361.730183650 -0.000013348 0.000235 7.309E-05 1 0.0000
7 -361.730191204 -0.000007554 0.000182 3.838E-05 1 0.0000
8 -361.730195983 -0.000004779 0.000153 2.305E-05 1 0.0000
9 -361.730199192 -0.000003209 0.000129 1.523E-05 1 0.0000
10 -361.730201421 -0.000002229 0.000109 1.060E-05 1 0.0000
11 -361.730203001 -0.000001580 0.000092 7.611E-06 1 0.0000
12 -361.730204138 -0.000001137 0.000079 5.556E-06 1 0.0000
13 -361.730204963 -0.000000826 0.000067 4.090E-06 1 0.0000
14 -361.730205568 -0.000000605 0.000058 3.040E-06 1 0.0000
15 -361.730206014 -0.000000446 0.000049 2.263E-06 1 0.0000
16 -361.730206344 -0.000000330 0.000043 1.700E-06 1 0.0000
17 -361.730206591 -0.000000247 0.000037 1.267E-06 1 0.0000
18 -361.730206775 -0.000000184 0.000032 9.600E-07 1 0.0000
19 -361.730206913 -0.000000138 0.000028 6.940E-07 1 0.0000
20 -361.730207016 -0.000000103 0.000024 5.719E-07 1 0.0000
21 -361.730207095 -0.000000079 0.000021 4.123E-07 1 0.0000
22 -361.730207154 -0.000000059 0.000018 3.121E-07 1 0.0000
23 -361.730207199 -0.000000045 0.000016 2.375E-07 1 0.0000
24 -361.730207233 -0.000000034 0.000014 1.798E-07 1 0.0000
25 -361.730207258 -0.000000026 0.000012 1.371E-07 1 0.0000
26 -361.730207278 -0.000000020 0.000010 1.038E-07 1 0.0000
27 -361.730207293 -0.000000015 0.000009 7.951E-08 1 0.0000
28 -361.730207304 -0.000000011 0.000008 6.023E-08 1 0.0000
29 -361.730207313 -0.000000009 0.000007 4.616E-08 1 0.0000
30 -361.730207320 -0.000000007 0.000006 3.523E-08 1 0.0000
31 -361.730207325 -0.000000005 0.000005 2.707E-08 1 0.0000
32 -361.730207328 -0.000000004 0.000005 2.050E-08 1 0.0000
33 -361.730207331 -0.000000003 0.000004 1.564E-08 1 0.0000
34 -361.730207334 -0.000000002 0.000004 1.208E-08 1 0.0000
35 -361.730207335 -0.000000002 0.000003 9.200E-09 1 0.0000
36 -361.730207337 -0.000000001 0.000003 7.086E-09 1 0.0000
37 -361.730207338 -0.000000001 0.000002 5.177E-09 1 0.0000
38 -361.730207338 -0.000000001 0.000002 4.368E-09 1 0.0000
39 -361.730207339 -0.000000001 0.000002 3.046E-09 1 0.0000
40 -361.730207340 0.000000000 0.000002 2.581E-09 1 0.0000
41 -361.730207340 0.000000000 0.000001 1.805E-09 1 0.0000
42 -361.730207340 0.000000000 0.000001 1.479E-09 1 0.0000
43 -361.730207340 0.000000000 0.000001 1.073E-09 1 0.0000
44 -361.730207340 0.000000000 0.000001 8.796E-10 1 0.0000
45 -361.730207341 0.000000000 0.000001 6.455E-10 1 0.0000
46 -361.730207341 0.000000000 0.000001 5.187E-10 1 0.0000
47 -361.730207341 0.000000000 0.000001 3.849E-10 1 0.0000
48 -361.730207341 0.000000000 0.000001 3.173E-10 1 0.0000
49 -361.730207341 0.000000000 0.000000 2.294E-10 1 0.0000
50 -361.730207341 0.000000000 0.000000 1.883E-10 1 0.0000
51 -361.730207341 0.000000000 0.000000 1.367E-10 1 0.0000
52 -361.730207341 0.000000000 0.000000 1.068E-10 1 0.0000
53 -361.730207341 0.000000000 0.000000 8.557E-11 1 0.0000
54 -361.730207341 0.000000000 0.000000 6.736E-11 1 0.0000
55 -361.730207341 0.000000000 0.000000 5.064E-11 1 0.0000
56 -361.730207341 0.000000000 0.000000 3.856E-11 1 0.0000
57 -361.730207341 0.000000000 0.000000 3.060E-11 1 0.0000
58 -361.730207341 0.000000000 0.000000 2.212E-11 1 0.0000
59 -361.730207341 0.000000000 0.000000 1.864E-11 1 0.0000
60 -361.730207341 0.000000000 0.000000 1.546E-11 1 0.0000
EXCESSIVE NUMBER OF ITERATIONS...
MCSCF IS NOT CONVERGED!
but when I start again with the last orbitals, convergence is detected in the first step:
ITER TOTAL ENERGY DEL(E) LAG.ASYMM. SQCDF MICIT DAMP
1 -361.730207341 -361.730207341 0.000000 2.274E-11 1 0.0000
2 -361.730207341 0.000000000 0.000000 2.575E-11 1 0.0000
--------------------
LAGRANGIAN CONVERGED
--------------------
I.e., although SQCDF was already smaller in the previous run, it did not detect convergence. Increasing the values of acurcy or engtol in $MCSCF did not help. What can I do? Here are the options for MCSCF:
$MCSCF CISTEP=GUGA FULLNR=.t. MAXIT=60 fors=.t. ISTATE=1
acurcy=1d-7 engtol=1d-10 MINMEM=.T. $END
$DRT GROUP=CS ISTSYM=1 NMCC=24 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END
$GUGDM2 wstate(1)=1,1 cutoff=1d-12 $end
$GUGDIA ITERMX=2000 NSTATE=2 cvgtol=1d-7 $END
$gugem pack2=.t. cutoff=1d-12 $end
best regards, Bernhard