Hello all,
i am running a excited state geometry optimization with ricc2. At 10th step, program stopped with the following error message.
Is these a way to solve this problem?
Thanks in advance,
PS. I am sending the last part of 10th step.
========= DIIS CC RESPONSE SOLVER =========
threshold for convergence:0.10E-06
max. nb. of DIIS vectors : 100
maximum number of simultaneous jacoby matrix transformations: 1
Iter #Vectors time (min) residual
--------------------------------------
1 1 0.27 0.60E+00 ( 1) 0.12E-31
2 1 0.26 0.11E+00 ( 1) 0.20E-30
3 1 0.26 0.58E-01 ( 1) 0.20E-30
4 1 0.27 0.25E-01 ( 1) 0.49E-31
5 1 0.26 0.12E-01 ( 1) 0.49E-31
6 1 0.26 0.77E-02 ( 1) 0.49E-31
7 1 0.26 0.30E-02 ( 1) 0.00E+00
8 1 0.26 0.17E-02 ( 1) 0.12E-31
9 1 0.26 0.61E-03 ( 1) 0.00E+00
10 1 0.26 0.25E-03 ( 1) 0.49E-31
11 1 0.27 0.91E-04 ( 1) 0.49E-31
12 1 0.26 0.31E-04 ( 1) 0.20E-30
13 1 0.26 0.13E-04 ( 1) 0.20E-30
14 1 0.26 0.45E-05 ( 1) 0.00E+00
15 1 0.27 0.15E-05 ( 1) 0.00E+00
16 1 0.26 0.57E-06 ( 1) 0.49E-31
17 1 0.27 0.21E-06 ( 1) 0.00E+00
18 1 0.26 0.53E-07 ( 1) 0.20E-30
--------------------------------------
converged in 18 iterations
Total time 4.76 minutes
===========================================
Warning: one or more of the second eigenvectors do not give correct excitation energies:
Largest difference between left and right eigenvalues is 0.76E-03 a.u. for state no. 1
========================
internal module stack:
------------------------
ricc2
========================
cc_exci
internal module stack:
========================
------------------------
ricc2
cc_exci
========================
========================
========================
internal module stack:
internal module stack:
------------------------
------------------------
ricc2
ricc2
cc_exci
cc_exci
========================
========================
PROBLEM WITH LE/RE EIGENVALUES!
ricc2 ended abnormally
error in gradient step (1)
