Alex Granovsky
gran@classic.chem.msu.su
in addition to d5 option, you can try tightening tol1 and tol2 in $mp2grd once again:
$mp2grd tol1=1d-16 tol2=1d-16 $end
Kind regards,
Alex Granovsky
On Mon Feb 9 '15 7:47pm, Alexander Vasyanin wrote
-------------------------------------------------
>Dear All,
>I've got a problem with geometry optimization (see attached input file). DFT methods (B3LYP, PBE0) with the same input geometry converge fine, but MP2 fails to converge showing a progress like this:
>$ grep 'E=' 1.dat | cat -n
> 1 E= -727.7926962177 GMAX= 0.0001417 GRMS= 0.0000243
> 2 E= -727.7926962929 GMAX= 0.0001120 GRMS= 0.0000170
> 3 E= -727.7926963478 GMAX= 0.0001410 GRMS= 0.0000230
> 4 E= -727.7926963300 GMAX= 0.0001064 GRMS= 0.0000191
> 5 E= -727.7926963359 GMAX= 0.0000947 GRMS= 0.0000164
> 6 E= -727.7926963183 GMAX= 0.0000374 GRMS= 0.0000059
> 7 E= -727.7926963183 GMAX= 0.0000374 GRMS= 0.0000059
> 8 E= -727.7926963427 GMAX= 0.0000564 GRMS= 0.0000109
> 9 E= -727.7926821007 GMAX= 0.0022164 GRMS= 0.0003298
> 10 E= -727.7926963076 GMAX= 0.0001419 GRMS= 0.0000216
> 11 E= -727.7926963186 GMAX= 0.0000727 GRMS= 0.0000111
> 12 E= -727.7926963017 GMAX= 0.0001004 GRMS= 0.0000204
> 13 E= -727.7926963017 GMAX= 0.0001004 GRMS= 0.0000204
> 14 E= -727.7926963256 GMAX= 0.0000705 GRMS= 0.0000113
> 15 E= -727.7926963045 GMAX= 0.0001233 GRMS= 0.0000208
> 16 E= -727.7926963005 GMAX= 0.0000897 GRMS= 0.0000190
> 17 E= -727.7926963306 GMAX= 0.0001289 GRMS= 0.0000226
> 18 E= -727.7926963143 GMAX= 0.0000295 GRMS= 0.0000066
> 19 E= -727.7926963143 GMAX= 0.0000295 GRMS= 0.0000066
> 20 E= -727.7926963311 GMAX= 0.0000623 GRMS= 0.0000102
> 21 E= -727.7926960335 GMAX= 0.0002230 GRMS= 0.0000479
> 22 E= -727.7926963305 GMAX= 0.0000966 GRMS= 0.0000163
> 23 E= -727.7926963281 GMAX= 0.0000657 GRMS= 0.0000119
> 24 E= -727.7926963216 GMAX= 0.0001480 GRMS= 0.0000286
> 25 E= -727.7926963216 GMAX= 0.0001480 GRMS= 0.0000286
> 26 E= -727.7926963217 GMAX= 0.0000691 GRMS= 0.0000123
> 27 E= -727.7926963181 GMAX= 0.0000618 GRMS= 0.0000099
> 28 E= -727.7926961166 GMAX= 0.0001413 GRMS= 0.0000266
> 29 E= -727.7926962196 GMAX= 0.0000940 GRMS= 0.0000245
> 30 E= -727.7926963158 GMAX= 0.0000997 GRMS= 0.0000160
> 31 E= -727.7926963158 GMAX= 0.0000997 GRMS= 0.0000160
> 32 E= -727.7926963209 GMAX= 0.0001290 GRMS= 0.0000192
> 33 E= -727.7926963169 GMAX= 0.0000520 GRMS= 0.0000103
> 34 E= -727.7926963562 GMAX= 0.0001067 GRMS= 0.0000186
> 35 E= -727.7926963414 GMAX= 0.0000815 GRMS= 0.0000132
>I've tried to use symmetry (CS) to make calculation faster with IHREP=5 option, but it also didn't help to reach convergence even after 40 iterations.
>Is it possible to improve convergence (may be with some option in $MP2GRD)?
>Thanks in advance!