When I optimized the excited geomety with TDDFT method in water, it appear the question as followed:
relaxation of NUCLEAR COORDINATES in cartesian space
1,0-1 顶端
logfile dipl_a exists already
found 1 converged vectors on dipl_a
read 1 vectors from logfile dipl_a
Switching to coarse grid
preparing numerical integration ....
overall gridpoints (final): 146627
screened for near zeros of becke partitioning
grid construction : cpu elapsed 9.720 s
wall 9.725 s
Block Davidson iteration
total number of roots to be determined: 1
maximum core memory set to 20 MB,
corresponding to 2 vectors in CAO basis
maximum number of simultaneously treated vectors: 1
Iteration IRREP Converged Max. Euclidean
roots residual norm
1 a 0 1.991623735434629D+60
2 a 0 5.408476090854026D+59
3 a 0 1.197295716626385D+59
4 a 0 4.383519187872557D+58
5 a 0 1.614386534444461D+58
6 a 0 4.361844863945543D+57
7 a 0 1.126285573925418D+57
8 a 0 4.338414262738646D+56
9 a 0 1.831686907917434D+56
10 a 0 4.729564342922576D+55
11 a 0 2.165520753803794D+55
12 a 0 7.245680019298083D+54
13 a 0 2.071348514079897D+54
14 a 0 6.270271601129286D+53
15 a 0 2.939893184238093D+53
16 a 0 7.719631680483263D+52
17 a 0 3.431564493852355D+52
18 a 0 1.485812762698084D+52
19 a 0 8.204900296117980D+51
20 a 0 6.049615185775915D+51
21 a 0 5.718703118657879D+51
22 a 0 5.636100880876560D+51
23 a 0 5.635687878963323D+51
24 a 0 5.644087435468873D+51
25 a 0 5.665478791506108D+51
Warning! No convergence within 25 iterations.
Unless you have specified a very low $escfiterlimit,
this is a reason to worry!
IRREP Vector Frequency Euclidean residual norm
a 1 0.000000000000000D+00 5.665478791506108D+51
I don't know how to correct it .Can you help me?
