Ceilidh ... Re: SCF convergence problem

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Re: SCF convergence problem

Dear Amir,

Sorry for delayed reply. It would be helpful if you could provide
the complete input file.

Kind regards,
Alex Granovsky

On Fri Apr 1 '11 0:13am, Amir Nasser Shamkhali wrote
----------------------------------------------------
>Dear All
>I have faced with SCF convergence problem in optimizing the structure of a Ni/porphyrine complex with 2S+1=3 spin multiplicity. I have tested both direct and indirect SCF methhods. Also I turned off DIIS. Also I increased NCONV up to 1.0d-4. but the convergence problem is also exists. what can I do for this problem?
>For instance one of my input key words is as follows:
> $CONTRL scftyp=UHF runtyp=optimize icharg=0 mult=3
> coord=zmt NZVAR=402 dfttyp=B3LYP MAXIT=200 UNITS=ANGS
> INTTYP=HONDO ICUT=11 ITOL=30 $END
> $SYSTEM mklnp=1 TIMLIM=1000000 memory=80000000 $END
> $SMP call64=.T. $END
> $SCF NCONV=1.0d-4 $END
> $P2P P2P=.T. DLB=.T. $END
> $GUESS GUESS=HUCKEL $END
> $statpt nstep=200 $end
> $ZMAT DLC=1 Auto=1 $end
> $BASIS GBASIS=TZV POLAR=HONDO7 $END

>and SCF convergence process is as follows:
> 50 49 -4316.860999921 -0.000225665 0.247597614 0.001516180
> 51 50 -4316.861288063 -0.000288142 0.076888453 0.001536826
> 52 51 -4316.861389392 -0.000101330 0.053651919 0.001208500
> 53 52 -4316.861469545 -0.000080153 0.025440560 0.001151470
> 54 53 -4316.861534644 -0.000065098 0.025386221 0.001063706
> 55 54 -4316.861592589 -0.000057945 0.022537247 0.000968359
> 56 55 -4316.861655972 -0.000063384 0.022683066 0.000955862
> 57 56 -4316.861737846 -0.000081874 0.014502594 0.000995380
> 58 57 -4316.861812441 -0.000074595 0.013643058 0.000988070
> 59 58 -4316.861863480 -0.000051038 0.031552896 0.000868958
> 60 59 -4316.861928282 -0.000064802 0.023880156 0.000864777
> 61 60 -4316.861993358 -0.000065076 0.035418840 0.000829083
> 62 61 -4316.862052735 -0.000059378 0.032900382 0.000783693
> 63 62 -4316.862108337 -0.000055601 0.038404399 0.000728576
> 64 63 -4316.862161939 -0.000053602 0.039253201 0.000641957
> 65 64 -4316.862216628 -0.000054689 0.029978126 0.000597181
> 66 65 -4316.862256236 -0.000039608 0.020667162 0.000550504
> 67 66 -4316.862281713 -0.000025477 0.003802312 0.000565396
> 68 67 -4316.862284918 -0.000003205 0.001843289 0.000543529
> 69 68 -4316.862288693 -0.000003775 0.005387394 0.000533318
> 70 69 -4316.862282125 0.000006568 0.009316942 0.000533129
> 71 70 -4316.862291143 -0.000009019 0.007073836 0.000533786
> 72 71 -4316.862298088 -0.000006944 0.003243777 0.000541303
> 73 72 -4316.862293796 0.000004292 0.003941701 0.000535531
> 74 73 -4316.862299658 -0.000005863 0.014738244 0.000540932
> 75 74 -4316.862317198 -0.000017539 0.015355625 0.000561552
> 76 75 -4316.862337280 -0.000020082 0.047853474 0.000585756
> 77 76 -4316.862394875 -0.000057595 0.016643126 0.000646455
> 78 77 -4316.862411646 -0.000016770 0.010335728 0.000657867
> 79 78 -4316.862424546 -0.000012901 0.007878166 0.000660358
> 80 79 -4316.862434688 -0.000010142 0.001787025 0.000658510
> 81 80 -4316.862436575 -0.000001887 0.008521757 0.000651520
> 82 81 -4316.862428333 0.000008242 0.009803423 0.000635271
> 83 82 -4316.862421071 0.000007261 0.011404751 0.000622942
> 84 83 -4316.862404021 0.000017050 0.001999503 0.000608114
> 85 84 -4316.862405738 -0.000001716 0.022852141 0.000611670
> 86 85 -4316.862436339 -0.000030601 0.011193479 0.000645193
> 87 86 -4316.862450849 -0.000014510 0.003578465 0.000655295
> 88 87 -4316.862453551 -0.000002702 0.011860619 0.000655365
> 89 88 -4316.862467020 -0.000013469 0.017933693 0.000665845
> 90 89 -4316.862481987 -0.000014967 0.017107278 0.000685527
> 91 90 -4316.862502926 -0.000020939 0.019416480 0.000704466
> 92 91 -4316.862526070 -0.000023143 0.015258835 0.000723587
> 93 92 -4316.862542042 -0.000015973 0.018842318 0.000731945
> 94 93 -4316.862562506 -0.000020464 0.004588904 0.000741978
> 95 94 -4316.862566236 -0.000003731 0.013711016 0.000737640
> 96 95 -4316.862577922 -0.000011686 0.012456449 0.000746854
> 97 96 -4316.862591298 -0.000013376 0.006117730 0.000748551
> 98 97 -4316.862585037 0.000006261 0.040218251 0.000734621
> 99 98 -4316.862542237 0.000042800 0.011914100 0.000687059
> 100 99 -4316.862558991 -0.000016755 0.005047509 0.000707990
> 101100 -4316.862566795 -0.000007804 0.006557615 0.000719425
> 102101 -4316.862575994 -0.000009199 0.027326846 0.000728936
> 103102 -4316.862606384 -0.000030390 0.008661677 0.000763032
> 104103 -4316.862615897 -0.000009513 0.037932411 0.000763151
> 105104 -4316.862660687 -0.000044790 0.013386063 0.000792182
> 106105 -4316.862669425 -0.000008739 0.003908952 0.000795415
> 107106 -4316.862671085 -0.000001660 0.022434459 0.000787527
> 108107 -4316.862652137 0.000018948 0.008003303 0.000763578
> 109108 -4316.862641287 0.000010851 0.016959783 0.000764470
> 110109 -4316.862625792 0.000015495 0.004570601 0.000744092
> 111110 -4316.862622370 0.000003422 0.006948449 0.000744739
> 112111 -4316.862631951 -0.000009580 0.002949441 0.000757854
> 113112 -4316.862634729 -0.000002779 0.020013162 0.000761125
> 114113 -4316.862654711 -0.000019981 0.013031861 0.000784426
> 115114 -4316.862670333 -0.000015622 0.026707054 0.000792431
> 116115 -4316.862696747 -0.000026414 0.012589336 0.000808354
> 117116 -4316.862709332 -0.000012585 0.004211298 0.000817425
> 118117 -4316.862716797 -0.000007465 0.015895112 0.000812192
> 119118 -4316.862732986 -0.000016189 0.026125255 0.000822288
> 120119 -4316.862758763 -0.000025777 0.026937865 0.000837497
> 121120 -4316.862785104 -0.000026341 0.019912413 0.000850195
> 122121 -4316.862805851 -0.000020747 0.022420157 0.000843128
> 123122 -4316.862821209 -0.000015359 0.012584107 0.000864360
> 124123 -4316.862836838 -0.000015629 0.011193133 0.000854583
> 125124 -4316.862848894 -0.000012055 0.125867704 0.000849829
> 126125 -4316.862704491 0.000144402 0.095051333 0.000712636
> 127126 -4316.862834139 -0.000129648 0.029667060 0.000848907
> 128127 -4316.862794393 0.000039747 0.046680591 0.000811939
> 129128 -4316.862849217 -0.000054824 0.020828600 0.000853716
> 130129 -4316.862867206 -0.000017989 0.007424217 0.000856680
> 131130 -4316.862873153 -0.000005948 0.027934192 0.000852475
> 132131 -4316.862904217 -0.000031064 0.015734282 0.000860697
> 133132 -4316.862918306 -0.000014089 0.011008655 0.000861789
> 134133 -4316.862928425 -0.000010119 0.019394752 0.000856954
> 135134 -4316.862949027 -0.000020601 0.004874951 0.000862353
> 136135 -4316.862950587 -0.000001561 0.014098545 0.000859939
> 137136 -4316.862936947 0.000013640 0.043482439 0.000843075
> 138137 -4316.862887757 0.000049190 0.014081914 0.000826823
> 139138 -4316.862877868 0.000009890 0.061900082 0.000833113
> 140139 -4316.862945015 -0.000067147 0.004625310 0.000886397
> 141140 -4316.862947594 -0.000002579 0.022764778 0.000866102
> 142141 -4316.862972558 -0.000024964 0.025611995 0.000869437
> 143142 -4316.862998656 -0.000026098 0.022375187 0.000870662
> 144143 -4316.863021733 -0.000023077 0.079138869 0.000869061
> 145144 -4316.863103613 -0.000081880 0.055434551 0.000887510
> 146145 -4316.863157742 -0.000054129 0.133312087 0.000873587
> 147146 -4316.863284037 -0.000126296 0.023246888 0.000834702
> 148147 -4316.863291344 -0.000007306 0.011240987 0.000875657
> 149148 -4316.863293359 -0.000002015 0.039321637 0.000848560
> 150149 -4316.863332966 -0.000039607 0.088395195 0.000828688
> 151150 -4316.863406862 -0.000073896 0.158538926 0.000762507
> 152151 -4316.863533384 -0.000126523 0.056261976 0.000759636
> 153152 -4316.863575656 -0.000042272 0.039440157 0.000677122
> 154153 -4316.863601245 -0.000025589 0.029258597 0.000627133
> 155154 -4316.863589662 0.000011583 0.010890990 0.000577516
> 156155 -4316.863605542 -0.000015880 0.010852781 0.000560903
> 157156 -4316.863621204 -0.000015662 0.015090678 0.000531780
> 158157 -4316.863649128 -0.000027924 0.021059916 0.000498206
> 159158 -4316.863675309 -0.000026180 0.030461834 0.000452932
> 160159 -4316.863702731 -0.000027423 0.022276418 0.000421172
> 161160 -4316.863722929 -0.000020198 0.012422733 0.000375167
> 162161 -4316.863742689 -0.000019759 0.006363180 0.000312710
> 163162 -4316.863750528 -0.000007840 0.013720365 0.000264734
> 164163 -4316.863759794 -0.000009266 0.008997790 0.000208855
> 165164 -4316.863764596 -0.000004801 0.016025409 0.000177234
> 166165 -4316.863767946 -0.000003350 0.006359171 0.000145141
> 167166 -4316.863769685 -0.000001740 0.004745411 0.000121175
> 168167 -4316.863770662 -0.000000977 0.002496630 0.000103105
> 169168 -4316.863771347 -0.000000685 0.002150932 0.000090882
> 170169 -4316.863771947 -0.000000600 0.004930645 0.000074007
> 171170 -4316.863772678 -0.000000732 0.001559921 0.000063684
> 172171 -4316.863773041 -0.000000363 0.001447079 0.000053342
> 173172 -4316.863773356 -0.000000315 0.001704623 0.000047564
> 174173 -4316.863773630 -0.000000273 0.001780212 0.000040335
> 175174 -4316.863773833 -0.000000203 0.001298430 0.000034774
> 176175 -4316.863773934 -0.000000102 0.001038214 0.000029758
> 177176 -4316.863773996 -0.000000062 0.000882736 0.000027319
> 178177 -4316.863774030 -0.000000034 0.000556568 0.000024937
> 179178 -4316.863774055 -0.000000024 0.000287707 0.000021739
> 180179 -4316.863774075 -0.000000020 0.000199532 0.000019722
> 181180 -4316.863774101 -0.000000027 0.000499352 0.000017360
> 182181 -4316.863774134 -0.000000032 0.000142045 0.000015301
> 183182 -4316.863774148 -0.000000014 0.000271742 0.000013888
> 184183 -4316.863774175 -0.000000027 0.000268868 0.000012647
> 185184 -4316.863774192 -0.000000017 0.000153447 0.000011439
> 186185 -4316.863774201 -0.000000009 0.000189077 0.000010322
> 187186 -4316.863774214 -0.000000013 0.000202868 0.000009512
> 188187 -4316.863774227 -0.000000013 0.000313286 0.000008567
> 189188 -4316.863774235 -0.000000009 0.000354915 0.000006846
> 190189 -4316.863774244 -0.000000009 0.000601605 0.000006374
> 191190 -4316.863774251 -0.000000007 0.000189400 0.000006019
> 192191 -4316.863774255 -0.000000003 0.000288890 0.000006138
> 193192 -4316.863774257 -0.000000003 0.000306622 0.000005888
> 194193 -4316.863774261 -0.000000003 0.000346666 0.000006520
> 195194 -4316.863774264 -0.000000003 0.000160192 0.000006387
> 196195 -4316.863774266 -0.000000002 0.000048530 0.000005957
> 197196 -4316.863774267 -0.000000001 0.000044159 0.000005477
> 198197 -4316.863774268 -0.000000001 0.000041244 0.000005020
> 199198 -4316.863774269 -0.000000001 0.000122836 0.000004730
> 200199 -4316.863774270 -0.000000002 0.000049278 0.000004730

> SCF IS UNCONVERGED, TOO MANY ITERATIONS
>

Fri Apr 8 '11 5:45pm

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