Hi TURBOMOLE users,
I am running RIMP2 optimization calculation with cc2 model for O2 molecule. Open shell is adopted in the calculations.
After the dscf calculation, I performed the rimp2 calculation. However, the job ended with failure of convergence of CPHF.
Here is the error information:
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-CPHF- contribution to MP2-Gradient via Z-vector
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Requested convergence is 0.1000000000E-10 RMS
and a residual norm of 0.1000000000E-03
Iteration RMS |R|
1 0.3325913056E-04 0.1693203194E+00
2 0.2140491776E-03 0.4295467275E+00
3 0.1929694786E-02 0.1289727454E+01
4 0.3796007945E-02 0.1808910957E+01
5 0.1988337893E-02 0.1309178087E+01
6 0.1946791192E-02 0.1295428117E+01
7 0.2855523296E-02 0.1568904421E+01
8 0.3639925464E-03 0.5601442448E+00
9 0.3152515326E-04 0.1648474510E+00
10 0.1742962203E-05 0.3876123604E-01
11 0.5429684760E-05 0.6841336319E-01
12 0.4536925095E-05 0.6253662472E-01
13 0.8510575392E-07 0.8565112952E-02
14 0.9766998823E-09 0.9175594251E-03
15 0.2129574465E-08 0.1354877555E-02
16 0.6579912303E-09 0.7531191410E-03
17 0.2608865181E-08 0.1499613879E-02
18 0.4477015640E-08 0.1964481479E-02
19 0.6948120522E-09 0.7739043798E-03
20 0.1847956619E-08 0.1262116716E-02
the iterative expansion of z(ai) did not converge, abort !
the convergence is : 0.1847956619E-08
error in gradient step (1)
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It does not converge in 20 iterations (in default).
1. Any suggestion on this kind of systems, i.e., open shell?
2. How to change the iteration numbers and the default convergence (0.1E-10 RMS) of CPHF? Will these changes help to the rimp2 optimization?
Thanks very much in advance! Any suggestions will be appreciated.
Best,
De-Li