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问题描述：
我计算一个络合物体系（505个基函数，采用混合基组，跟gaussian匹配），能量很平缓。我用gaussian计算一个的单点能，并且把gaussian，chk文件里面的波函数作为gamess的初猜，进行单点能计算。
我遇到很难解决的scf收敛问题。
输入文件：
1 $CONTRL SCFTYP=UHF RUNTYP=ENERGY ICHARG=2 MULT=3 MAXIT=200 $END
2 $DFT DFTTYP=B3LYP $END
3 $SCF DIIS=.TRUE. LOCOPT=.TRUE. $END !SCF试图锁定到DIIS，未果
4 $SYSTEM TIMLIM=99999999999 MEMORY=50000000 $END
5 $GUESS GUESS=MOREAD NORB=505 NORDER=1 $END
SCF迭代部分：
---------------------------
U-B3LYP SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 5638.5056545117
MAXIT =200 NPUNCH= 2 MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T 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= 0.00E+00 (SWOFF IN $DFT)
MEMORY REQUIRED FOR UHF/ROHF ITERS= 5401792 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.170E-08
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0125670000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 61132.6200000000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 0.999994
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
* * * INITIATING DIIS PROCEDURE * * *
1 0 -2892.8174561223 -2892.8174561223 20.132345996 0.479282862
2 1 -2892.8784658473 -0.0610097250 14.620908545 0.087683313
3 2 -2890.7691856897 2.1092801576 13.431618516 0.395319333
4 3 -2892.9370413769 -2.1678556872 2.361292577 0.020951336
5 4 -2892.9352629140 0.0017784629 1.798167359 0.024446663
6 5 -2892.9452095130 -0.0099465990 0.718000322 0.004993433
7 6 -2892.9458911238 -0.0006816109 0.084381338 0.002957152
8 7 -2892.9462621478 -0.0003710239 0.300289902 0.001842036
9 8 -2892.9466038862 -0.0003417384 0.489378339 0.001632922
10 9 -2892.9470112561 -0.0004073700 0.267287570 0.000994881
11 10 -2892.9471107172 -0.0000994610 0.106022167 0.000424049
12 11 -2892.9471331524 -0.0000224352 0.065072701 0.000307261
13 12 -2892.9471446812 -0.0000115287 0.018125902 0.000174128
14 13 -2892.9471479992 -0.0000033180 0.011899455 0.000174216
15 14 -2892.9471497261 -0.0000017270 0.011540360 0.000130490
16 15 -2892.9471508563 -0.0000011302 0.010307006 0.000113284
17 16 -2892.9471516978 -0.0000008415 0.004631972 0.000100927
18 17 -2892.9471520136 -0.0000003157 0.004626233 0.000092934
19 18 -2892.9471527506 -0.0000007370 0.003135667 0.000087596
20 19 -2892.9471532304 -0.0000004798 0.003091626 0.000088163
21 20 -2892.9471538502 -0.0000006198 0.002003485 0.000085562
22 21 -2892.9471542830 -0.0000004328 0.002028007 0.000086200
23 22 -2892.9471551089 -0.0000008258 0.002616119 0.000085203
24 23 -2892.9471561214 -0.0000010126 0.002585478 0.000085596
25 24 -2892.9471572353 -0.0000011139 0.002180272 0.000085332
26 25 -2892.9471581655 -0.0000009302 0.004631651 0.000085714
27 26 -2892.9471600103 -0.0000018448 0.001789022 0.000083800
28 27 -2892.9471606053 -0.0000005951 0.007005215 0.000085245
29 28 -2892.9471629236 -0.0000023183 0.011340584 0.000082547
30 29 -2892.9471664526 -0.0000035290 0.017058413 0.000078638
31 30 -2892.9471711902 -0.0000047377 0.007878975 0.000068546
32 31 -2892.9471724232 -0.0000012330 0.035249799 0.000066276
33 32 -2892.9471791117 -0.0000066885 0.013669663 0.000053497
34 33 -2892.9471806708 -0.0000015591 0.017006538 0.000040564
35 34 -2892.9471821969 -0.0000015262 0.006830105 0.000030259
36 35 -2892.9471824810 -0.0000002841 0.016434044 0.000029139
37 36 -2892.9471829074 -0.0000004264 0.014028938 0.000087371
38 37 -2892.9471826834 0.0000002240 0.002513610 0.000039458
39 38 -2892.9471828263 -0.0000001429 0.004673367 0.000035685
40 39 -2892.9471830069 -0.0000001806 0.001307963 0.000013986
41 40 -2892.9471830240 -0.0000000171 0.002183388 0.000011722
42 41 -2892.9471830551 -0.0000000311 0.000959033 0.000005936
43 42 -2892.9471830562 -0.0000000011 0.000977359 0.000004495
44 43 -2892.9471830607 -0.0000000045 0.000532573 0.000003519
45 44 -2892.9471830619 -0.0000000012 0.000837516 0.000003182
46 45 -2892.9471830617 0.0000000002 0.000394857 0.000003214
47 46 -2892.9471830636 -0.0000000019 0.000171542 0.000002965
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
48 47 -2892.8299328501 0.1172502135 8.887796808 0.005033989
49 48 -2892.8314322349 -0.0014993848 1.084787875 0.009590288
NEXT ENERGY RISES: SWITCHING DIIS OFF FOR 5 ITERS, NEW ETHRSH= 8.63E-03
50 49 -2892.8286827449 0.0027494901 1.152473886 0.004604337
51 50 -2892.8091987855 0.0194839594 6.276623579 0.044792670
52 51 -2891.3768358261 1.4323629593 392.711997812 0.407682673
53 52 -2875.5596228216 15.81721300453072.967613724 0.580833416
54 53 -2345.8571276805 529.70249514113184.982142502 1.843698814
55 54 -904.8251534334 1441.0319742471************** 1.090138342
56 55 -266.4900009709 638.3351524625************** 3.472919663
57 56 562.6347377607 829.1247387316************** 1.736499482
58 57 -219.5011925901 -782.1359303508************** 3.964505055
59 0 617.4343726410 836.93556523115635.904158497 1.283714894
60 1 -2195.0894507383 -2812.52382337945653.354529762 0.678081819
61 2 -1378.9896357403 816.09981499819280.992319230 1.075603551
62 3 -1397.0832237015 -18.09358796128803.451564113 0.718691493
63 4 -511.9643742832 885.1188494182************** 0.980018366
64 5 -1210.5785515111 -698.6141772279************** 0.813332996
65 6 50.2351941291 1260.81374564038089.413768492 0.857889557
66 7 -1005.1893068598 -1055.42450098897695.362805965 0.714324606
67 8 144.8285200198 1150.01782687964537.874949521 0.884554027
68 9 -708.0286003862 -852.85712040603826.009835351 1.134929248
69 10 23.6416196325 731.67022001874016.859742830 1.594639672
70 0 -321.0717044922 -344.71332412478037.092561344 0.752857372
71 1 -1953.0068010419 -1631.9350965498************** 0.911452945
72 2 -469.6254628636 1483.3813381784************** 1.920461070
73 3 -626.8495830964 -157.2241202328************** 2.413152520
74 4 925.3984394489 1552.2480225453************** 0.764734196
75 5 -411.3273557187 -1336.7257951676************** 3.871049195
76 0 816.2566433404 1227.58399905912902.669522645 1.538240222
77 1 -1988.9527474563 -2805.20939079673406.618515215 0.529279177
78 2 -1287.1318092827 701.82093817376982.269774129 0.937023258
79 3 -967.8160547959 319.31575448676022.635740090 0.938027460
80 4 -36.3388230670 931.47723172906024.659419400 1.458053093
81 5 -969.1455273193 -932.80670425235276.971954181 0.947751575
82 0 691.6423698578 1660.78789717711837.578245541 1.008080164
83 1 -1982.7657869069 -2674.4081567647 920.456846227 0.953183929
84 2 -907.0254030450 1075.74038386191276.821912366 1.671092965
85 3 -744.6127274029 162.41267564222429.932597139 0.876541310
86 4 -167.1897955571 577.42293184585107.123431501 1.480047401
87 5 -604.3303087532 -437.14051319614241.319247501 0.973238650
88 6 40.6014855346 644.93179428784253.421120771 1.477261123
89 0 -659.2244455778 -699.82593111244228.394503951 1.209582813
90 1 -1892.8376865334 -1233.61324095562142.050429441 0.965687150
91 2 -754.5975785855 1138.2401079479************** 1.117109569
92 3 -585.5670921158 169.0304864697************** 2.267604455
93 4 777.4200175826 1362.9871096984************** 1.202988485
94 5 -341.4961347896 -1118.9161523722************** 4.128457764
95 0 714.3427567494 1055.83889153903710.654347653 1.497132582
96 1 -2112.3904089037 -2826.73316565314307.874275094 0.689611089
97 2 -1499.8803603294 612.5100485743************** 1.151851334
98 3 -807.8165920378 692.0637682916************** 0.945283078
99 4 -932.5971198001 -124.7805277623************** 1.277809707
100 5 -358.0430981350 574.5540216651************** 0.723457910
101 6 -578.1711588749 -220.1280607399************** 1.718685421
102 7 -372.1768595829 205.9942992920************** 0.929069687
103 8 97.0248373206 469.2016969035************** 1.615925370
104 9 -267.4713223119 -364.4961596325************** 3.680316660
105 10 359.1354085499 626.6067308618************** 1.996977707
106 11 -249.0704628370 -608.2058713869************** 4.266769387
107 12 467.7955729999 716.8660358369************** 1.828575209
108 0 -227.8932280717 -695.6888010716************** 3.984246632
109 1 -2104.8451269450 -1876.95189887335400.009638316 0.830818561
110 2 -678.1367357430 1426.7083912019************** 1.228125666
111 3 -640.2141840934 37.92255164968687.336992446 1.905494849
112 4 464.3176023086 1104.5317864020************** 1.342206177
113 5 -506.7358086822 -971.0534109908************** 4.125257981
114 6 436.9292094264 943.6650181086************** 0.993515151
115 7 -478.2485141713 -915.1777235978************** 4.102700861
116 8 443.9451032395 922.1936174108************** 1.051130801
117 0 -463.2146623260 -907.1597655655************** 3.807637512
118 1 -2133.0801856757 -1669.86552334971004.924308312 0.926243406
119 2 -985.7867895546 1147.29339612102533.306736876 1.352115456
120 3 -289.1343531870 696.65243636762483.215170142 0.852542409
121 4 -378.0985279992 -88.96417481222882.171002504 2.458803880
122 5 293.9772323391 672.07576033833790.910306333 0.820382589
123 6 -287.9378701468 -581.91510248593389.212772461 2.931425165
124 0 326.5599714103 614.49784155712613.159142005 0.788732979
125 1 -2100.1100714947 -2426.67004290501646.057899452 0.734561660
126 2 -1011.7176669429 1088.39240455187455.413859527 0.900371516
127 3 -1196.2074991326 -184.48983218973941.230248419 1.205012104
128 4 -8.0229023195 1188.18459681317730.447674858 1.031889845
129 5 -333.3017584694 -325.2788561499************** 2.484679200
130 6 268.6602812693 601.9620397387************** 1.077049928
131 0 -1.2072877596 -269.8675690289************** 3.744637246
132 1 -2114.8208768727 -2113.6135891131************** 0.962078554
133 2 -996.4097338950 1118.41114297775105.986374101 0.766783497
134 3 -257.3278949470 739.08183894804286.721829641 1.093879418
135 4 -652.9845406866 -395.65664573963834.694005717 0.755006476
136 0 197.0244778703 850.00901855692875.897997422 1.271390331
137 1 -1873.6487678570 -2070.67324572726407.534211966 1.123319591
138 2 -570.3038412107 1303.3449266463************** 1.674143043
139 3 -379.8086940589 190.4951471518************** 3.010509489
140 4 594.5438226074 974.3525166663************** 1.407634533
141 5 -205.0592224759 -799.6030450833************** 3.949743529
142 0 524.9667344914 730.02595696735497.096849659 1.680252183
143 1 -2010.6824286515 -2535.64916314295824.139451588 0.898814019
144 2 -1123.6141257195 887.06830293206198.442909981 0.995572895
145 3 -1009.4413956995 114.17273002005026.883813156 0.959751684
146 4 15.4314512201 1024.87284691963793.959604859 1.333749895
147 5 -925.8678330218 -941.29928424193825.507168253 1.065283215
148 0 675.8101818632 1601.67801488503400.215543665 1.435375303
149 1 -2170.2942946794 -2846.10447654261083.217513391 0.966872746
150 2 -738.4837920279 1431.81050265153291.001135607 2.370680820
151 3 -973.1977523924 -234.71396036463657.075706047 0.962110073
152 4 -16.3473623509 956.85039004156707.581275834 1.146011189
153 5 -678.8954751031 -662.54811275226913.450048937 0.893648356
154 6 156.7332859388 835.62876104196634.946090652 1.431726305
155 0 -564.0720257657 -720.80531170458632.696925145 0.899358700
156 1 -2174.6148654193 -1610.5428396536************** 0.886836210
157 2 -462.6350361708 1711.9798292485************** 2.277296713
158 3 -544.5089882751 -81.8739521043************** 2.810049580
159 4 973.2185264588 1517.7275147339************** 1.109709174
160 5 -387.0607760221 -1360.2793024809************** 3.649004453
161 6 824.8600918172 1211.9208678393************** 1.337217513
162 0 -348.6096674803 -1173.4697592975************** 4.024243687
163 1 -1919.5404161647 -1570.93074868444195.351687657 0.508659565
164 2 -1221.5038212941 698.03659487055486.105140256 1.085630797
165 3 -1071.4787249174 150.02509637673962.595130082 0.855500665
166 4 185.0119541336 1256.49067905112886.835940733 1.235879051
167 5 -967.6275484956 -1152.63950262932992.695035157 0.872173042
168 0 310.7488346066 1278.37638310222265.929919877 1.491974522
169 1 -2234.4434841001 -2545.1923187066 282.800068953 0.927903108
170 2 -755.2559331159 1479.1875509842************** 2.589350029
171 3 -838.9641870172 -83.7082539013************** 1.930943580
172 4 220.2195189537 1059.1837059709************** 0.905269069
173 5 -251.0471760330 -471.2666949866************** 3.566307678
174 0 569.1702863201 820.21746235307669.716872555 0.981455858
175 1 -1881.8896407974 -2451.05992711757945.789745483 0.794410871
176 2 -1270.5606057366 611.3290350609************** 0.871285473
177 3 -329.6529967174 940.9076090192************** 1.108043748
178 4 -408.6623897266 -79.0093930093************** 1.349887366
179 5 -152.2584165817 256.4039731449************** 3.092262809
180 6 177.7642970208 330.0227136025************** 1.283922373
181 0 -154.8164690887 -332.5807661095************** 4.860357459
182 1 -2214.6183708109 -2059.80190172226912.439698744 0.914473012
183 2 -1333.5126133468 881.1057574641************** 0.852280986
184 3 -446.4098232317 887.1027901151************** 2.015292852
185 4 93.6004370196 540.0102602512************** 1.289519612
186 5 -94.7476005595 -188.3480375791************** 4.234061021
187 6 284.4882038014 379.2358043609************** 1.157425940
188 7 -181.5001137654 -465.9883175668************** 4.500508810
189 0 289.6470459003 471.14715966571383.845221177 1.190005754
190 1 -2030.5730778840 -2320.22012378431434.566024052 0.898786071
191 2 -998.9632400974 1031.60983778651014.028046134 1.163053042
192 3 -977.9904594877 20.97278060982868.314730369 1.014634301
193 4 -165.3001069334 812.69035255422726.175565596 1.529653035
194 5 -256.5513863610 -91.25127942763180.294202939 0.880681177
195 6 -263.1954517272 -6.64406536623451.822109148 2.093969771
196 0 149.8641109437 413.05956267099039.527858966 0.763389795
197 1 -1309.0797125039 -1458.9438234476************** 0.915472115
198 2 -753.1177733987 555.9619391053************** 1.232036660
199 3 -234.2736119490 518.8441614497************** 1.975658214
200 4 429.4373735367 663.7109854856************** 1.610383723
SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 3598.0 SECONDS ( 18.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 133.7 SECONDS ( 0.7 SEC/ITER)
问题就是出在，低精度grid收敛后，向高精度转换，发现能量升高，DIIS关闭，启动SOSCF，SOSCF不稳定，导致能量急剧变化。
我想问：
怎么能一直保持一个较高的格点精度，不来回切换？
怎么能锁定到DIIS（手册里面有锁定DIIS的项，可是实在是不起作用）？
gamess略为小众，请求各位过来人指点.
谢谢各位了了
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发表于 Post on 2014-12-11 08:43:22
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发表于 Post on 2014-12-11 19:47:39
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