Hi,
I am trying to perform excited state geometry optimization with nwchem (version 6.1.1) installed with openmpi.
The input file contains following relevant information needed for excited state geometry optimization:
DRIVER
MAXITER 100
END
TDDFT
CIS
NROOTS 10
NOTRIPLET
TARGET 1
MAXITER 100
END
TASK TDDFT OPTIMIZE
The calculation just runs for 20 or 21 cycles and then it crashes in all cases that I have tested.
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -552.43332312 0.0D+00 0.02845 0.01017 0.00000 0.00000 2598.2
@ 1 -552.43862969 -5.3D-03 0.00516 0.00192 0.03103 0.06830 5389.0
@ 2 -552.43935080 -7.2D-04 0.00284 0.00082 0.01385 0.03066 8209.8
@ 3 -552.43943372 -8.3D-05 0.00069 0.00025 0.00585 0.01046 11053.7
@ 4 -552.43953833 -1.0D-04 0.00167 0.00062 0.00652 0.02271 13877.5
@ 5 -552.44122961 -1.7D-03 0.02003 0.00587 0.01776 0.05390 16736.1
@ 6 -552.45355507 -1.2D-02 0.02914 0.00817 0.04347 0.12252 19673.7
@ 7 -552.45718303 -3.6D-03 0.04410 0.01021 0.03045 0.08610 22866.6
@ 8 -552.46760286 -1.0D-02 0.05038 0.01335 0.10835 0.24996 25893.7
@ 9 -552.48844641 -2.1D-02 0.03414 0.00795 0.14180 0.40378 28744.6
@ 10 -552.49343307 -5.0D-03 0.01219 0.00485 0.05750 0.18576 31690.1
@ 11 -552.49460625 -1.2D-03 0.01432 0.00412 0.02637 0.05591 34668.0
@ 12 -552.49618028 -1.6D-03 0.00759 0.00301 0.03932 0.09560 37524.8
@ 13 -552.49921346 -3.0D-03 0.01312 0.00383 0.07965 0.21213 40315.6
@ 14 -552.50058086 -1.4D-03 0.00508 0.00193 0.02324 0.05761 43242.7
@ 15 -552.50096971 -3.9D-04 0.00504 0.00165 0.01510 0.04580 46053.3
@ 16 -552.50138047 -4.1D-04 0.00420 0.00187 0.03904 0.12804 48879.6
@ 17 -552.50157356 -1.9D-04 0.00435 0.00146 0.00836 0.01573 51616.9
@ 18 -552.50173539 -1.6D-04 0.00379 0.00136 0.01479 0.04603 54313.5
@ 19 -552.50182975 -9.4D-05 0.00399 0.00144 0.04681 0.16073 57017.4
@ 20 -552.50205202 -2.2D-04 0.00379 0.00130 0.02706 0.09487 59708.3
@ 21 -552.50224075 -1.9D-04 0.00319 0.00133 0.01162 0.03380 62419.4
My question would be how can one increase the number of geometry optimization steps for excited state geometry optimization (Using Maxiter in Driver/stepper modules has no effect)?
Any help in this regard will be greatly appreciated.
Best regards,
Manohar
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