Hi Ralph,
GAMESS is iteratively searching for a Self-Consistent solution to describe each electron in the mean Field of the other electrons, which is the SCF procedure.
Hope this helps.
Best,
Matthew
> On Jan 3, 2024, at 4:28 PM, Ralph Roberts via AMBER <amber.ambermd.org> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> Experts,
> As part of an optimization sequence using GAMESS the program runs a SCF optimization and exits without minimizes.
> I see that there is a continuous looping in the total energy for 1-200 iterations of the SCF sequence.
>
> $SYSTEM MEMDDI=400 MWORDS=125 $END
> $CONTRL DFTTYP=B3LYP RUNTYP=OPTIMIZE ICHARG=-2 MULT=1 MAXIT=200 $END
> $STATPT OPTTOL=0.0005 NSTEP=200 $END
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
>
> --------------------------
> R-B3LYP SCF CALCULATION
> -------------------------
>
> NUCLEAR ENERGY = 3025.0989435550
> MAXIT = 200 NPUNCH= 2
> EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
> DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
> COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
> HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
> MEMORY REQUIRED FOR RHF ITERS= 2128387 WORDS.
>
> DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
> TO THE COARSE GRID NRAD0= 24, NLEB0= 110
>
>
> ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
> 160 4 0 -2507.7335541060 1460.9418997041 98.727786281 2.543210670
> 161 5 0 -3767.3305524677 -1259.5969983617 98.727640174 6.416922407
> 162 6 0 -2614.0638072193 1153.2667452483 92.702292342 1.597796118
> 163 0 0 -3587.5691547522 -973.5053475328 85.737033646 6.261611431
> 164 1 0 -4939.8077351986 -1352.2385804464 41.337522406 1.358624512
> 165 2 0 -3782.4273190572 1157.3804161414 64.066361479 2.031788164
> 166 3 0 -3968.6754538101 -186.2481347529 89.485563071 2.129968131
> 167 4 0 -2507.7335541059 1460.9418997043 98.727786281 2.543210670
> 168 5 0 -3767.3305524676 -1259.5969983618 98.727640175 6.416922407
> 169 6 0 -2614.0638072193 1153.2667452484 92.702292341 1.597796118
> 170 0 0 -3587.5691547523 -973.5053475330 85.737033645 6.261611430
> 171 1 0 -4939.8077351986 -1352.2385804463 41.337522406 1.358624512
> 172 2 0 -3782.4273190573 1157.3804161413 64.066361479 2.031788164
> 173 3 0 -3968.6754538102 -186.2481347529 89.485563071 2.129968131
> 174 4 0 -2507.7335541060 1460.9418997043 98.727786282 2.543210670
> 175 5 0 -3767.3305524675 -1259.5969983616 98.727640176 6.416922407
> 176 6 0 -2614.0638072193 1153.2667452483 92.702292343 1.597796118
> 177 0 0 -3587.5691547521 -973.5053475328 85.737033647 6.261611431
> 178 1 0 -4939.8077351986 -1352.2385804465 41.337522406 1.358624512
> 179 2 0 -3782.4273190574 1157.3804161412 64.066361480 2.031788164
> 180 3 0 -3968.6754538100 -186.2481347527 89.485563071 2.129968131
> 181 4 0 -2507.7335541061 1460.9418997040 98.727786283 2.543210670
> 182 5 0 -3767.3305524675 -1259.5969983614 98.727640176 6.416922407
> 183 6 0 -2614.0638072193 1153.2667452482 92.702292341 1.597796118
> 184 0 0 -3587.5691547522 -973.5053475329 85.737033645 6.261611431
> 185 1 0 -4939.8077351985 -1352.2385804463 41.337522406 1.358624512
> 186 2 0 -3782.4273190573 1157.3804161412 64.066361479 2.031788164
> 187 3 0 -3968.6754538101 -186.2481347527 89.485563071 2.129968131
> 188 4 0 -2507.7335541060 1460.9418997040 98.727786281 2.543210670
> 189 5 0 -3767.3305524677 -1259.5969983617 98.727640174 6.416922407
> 190 6 0 -2614.0638072192 1153.2667452485 92.702292340 1.597796118
> 191 0 0 -3587.5691547523 -973.5053475331 85.737033644 6.261611430
> 192 1 0 -4939.8077351986 -1352.2385804463 41.337522407 1.358624512
> 193 2 0 -3782.4273190572 1157.3804161414 64.066361479 2.031788164
> 194 3 0 -3968.6754538102 -186.2481347530 89.485563071 2.129968131
> 195 4 0 -2507.7335541060 1460.9418997042 98.727786281 2.543210670
> 196 5 0 -3767.3305524676 -1259.5969983616 98.727640175 6.416922407
> 197 6 0 -2614.0638072193 1153.2667452483 92.702292338 1.597796118
> 198 0 0 -3587.5691547525 -973.5053475332 85.737033643 6.261611430
> 199 1 0 -4939.8077351987 -1352.2385804462 41.337522406 1.358624512
> 200 2 0 -3782.4273190571 1157.3804161416 64.066361480 2.031788164
>
> Can someone suggest a way to resolve this?
>
> Regards
>
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Received on Wed Jan 03 2024 - 14:00:02 PST
