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各位老师、大神，下午好。我的目的是通过计算2价Mn的Mof和3价Mn的Mof的结构，来推测机理。结果在计算中发现SCF不收敛，然后参考了卢老师的解决SCF不收敛问题的方法 - 思想家公社的门口：量子化学·分子模拟·二次元 (sobereva.com)，的帖子，按照里面的方法尝试了许多次，依旧无法收敛，求大佬们指教。谢谢。
%nprocshared=36
%mem=50GB
%chk=Mn-mof.chk
#p opt freq b3lyp/genecp em=gd3bj
iop(7/127=-99,8/117=-99)
scf=(maxcyc=200,vshift=300,conver=6,novaracc)
scf=noDIIS scf=Fermi
a
-3 1
S -11.39139872 -10.79003665 -2.82901894
O -2.59142832 -8.26319264 -1.48576834
O -17.81582652 -5.19722075 -4.10157214
N -9.93222712 -10.18796815 -2.54397304
N -12.27301082 -9.45366073 -2.89821214
C -9.02322922 -7.89444952 -2.26419184
C -13.20131922 -6.57364981 -2.75907364
C -4.92519002 -8.80200263 -1.46621374
C -5.91283432 -9.71591338 -1.09768474
H -5.68356602 -10.50426074 -0.66071464
C -7.23683242 -9.44253486 -1.38724324
H -7.89549602 -10.05445771 -1.14581914
C -7.60127422 -8.25524559 -2.04006604
C -6.60906562 -7.37312304 -2.37775894
H -6.83868502 -6.57523922 -2.79667864
C -5.26540592 -7.63219687 -2.11301974
H -4.60920002 -7.02504225 -2.36873374
C -10.06564512 -8.84173788 -2.47703614
C -11.42931752 -8.44279597 -2.70040984
C -11.77831092 -7.04888340 -2.64851494
C -10.76152532 -6.17311849 -2.46274624
H -10.94655502 -5.26238656 -2.47854034
C -9.42804752 -6.59590155 -2.24689354
H -8.78729002 -5.94265404 -2.08218364
C -14.12716992 -7.18557266 -3.60142564
H -13.88175102 -7.93418477 -4.09555534
C -15.42659102 -6.67219323 -3.70295914
H -16.03399402 -7.06159868 -4.28959714
C -15.80893892 -5.58503679 -2.92929894
C -14.87220412 -4.99377627 -2.11527604
H -15.11060102 -4.25629003 -1.60083964
C -13.60262652 -5.47695691 -2.05209964
H -12.98644602 -5.04304798 -1.50833134
C -17.20877462 -5.02397506 -3.01854814
Mn -1.81690172 -7.90811844 -3.46559638
S 6.16360128 -0.71063420 -1.77607894
S -9.32903732 -0.71063420 -5.53657894
S -11.39139872 -8.65768420 -6.58951894
O -18.12900772 -3.23747822 -6.87982954
O -0.57400772 -8.26319264 -5.24626834
O -2.59142832 -11.18452822 -5.24626834
O 0.08079378 -9.98929190 -4.03313104
O -3.24622982 -9.45842896 -4.03313104
O -0.07439242 -7.06954573 -2.59060324
O -3.09104362 -7.06954573 -6.35110324
O -0.26082652 -6.30345011 -0.50352574
O -2.90460952 -6.30345011 -4.26402574
N -10.78820892 -1.31270271 -5.82162484
N -9.93222712 -9.25975271 -6.30447304
N 5.28198918 -2.04701013 -1.70688574
N -8.44742522 -2.04701013 -5.46738574
N -12.27301082 -9.99406013 -6.65871214
C -11.69720682 -3.60622134 -6.10140604
C -9.02322922 -11.55327134 -6.02469184
C 4.35368078 -4.92702105 -1.84602424
C -7.51911682 -4.92702105 -5.60652424
C 0.32445718 -9.07697056 -4.80628984
C -3.48989322 -10.37075030 -4.80628984
C -15.79524602 -2.69866823 -6.89938414
C 1.75975398 -8.80200263 -5.22671374
C -4.92519002 -10.64571823 -5.22671374
C -14.80760172 -1.78475748 -7.26791314
C 2.74739828 -9.71591338 -4.85818474
C -5.91283432 -9.73180748 -4.85818474
H -15.03687002 -0.99641012 -7.70488324
H 2.51812998 -10.50426074 -4.42121464
H -5.68356602 -8.94346012 -4.42121464
C -13.48360362 -2.05813600 -6.97835464
C 4.07139638 -9.44253486 -5.14774324
C -7.23683242 -10.00518600 -5.14774324
H -12.82494002 -1.44621315 -7.21977874
H 4.73005998 -10.05445771 -4.90631914
H -7.89549602 -9.39326315 -4.90631914
C -13.11916182 -3.24542527 -6.32553184
C 4.43583818 -8.25524559 -5.80056604
C -7.60127422 -11.19247527 -5.80056604
C -14.11137042 -4.12754782 -5.98783894
C 3.44362958 -7.37312304 -6.13825894
C -6.60906562 -12.07459782 -6.13825894
H -13.88175102 -4.92543164 -5.56891924
H 3.67324898 -6.57523922 -6.55717864
H -6.83868502 -12.87248164 -6.55717864
C -15.45503012 -3.86847399 -6.25257814
C 2.09996988 -7.63219687 -5.87351974
C -5.26540592 -11.81552399 -5.87351974
H -16.11123602 -4.47562861 -5.99686414
H 1.44376398 -7.02504225 -6.12923374
H -4.60920002 -12.42267861 -6.12923374
C -10.65479092 -2.65893298 -5.88856174
C -10.06564512 -10.60598298 -6.23753614
C -9.29111852 -3.05787489 -5.66518804
C -11.42931752 -11.00492489 -6.46090984
C -8.94212512 -4.45178746 -5.71708294
C -11.77831092 -12.39883746 -6.40901494
C -9.95891072 -5.32755237 -5.90285164
C -10.76152532 -13.27460237 -6.22324624
H -9.77388102 -6.23828430 -5.88705754
C -11.29238852 -4.90476931 -6.11870434
C -9.42804752 -12.85181931 -6.00739354
H -11.93314602 -5.55801682 -6.28341424
H -8.78729002 -13.50506682 -5.84268364
C 3.42783008 -4.31509820 -1.00367224
C -6.59326612 -4.31509820 -4.76417224
H 3.67324898 -3.56648609 -0.50954254
H -6.83868502 -3.56648609 -4.27004254
C -5.29384502 -4.82847763 -4.66263874
H -4.68644202 -4.43907218 -4.07600074
C 1.74606108 -5.91563407 -1.67579894
C -4.91149712 -5.91563407 -5.43629894
C 2.68279588 -6.50689459 -2.48982184
C -5.84823192 -6.50689459 -6.25032184
H 2.44439898 -7.24438083 -3.00425824
H -5.60983502 -7.24438083 -6.76475824
C 3.95237348 -6.02371395 -2.55299824
C -7.11780952 -6.02371395 -6.31349824
H 4.56855398 -6.45762288 -3.09676654
H -7.73399002 -6.45762288 -6.85726654
C 0.34622538 -6.47669580 -1.58654974
C -3.51166142 -6.47669580 -5.34704974
O -18.03369947 -1.69542427 -8.01808864
H -18.85691171 -1.57627892 -7.53879126
C -17.23054282 -2.42370030 -7.31980804
O -17.63578470 -4.42211538 -1.99923569
H -18.52850242 -4.10904023 -2.16245033
O -2.68625651 -9.80639731 -0.34926488
C -3.48989322 -9.07697056 -1.04578984
C -13.23505643 -12.88533806 -6.52219481
C -13.63966914 -14.03839038 -5.84897097
C -14.15000230 -12.17321460 -7.29763169
C -14.95878189 -14.47952237 -5.95176136
H -12.91791100 -14.60001907 -5.23833181
C -15.46979966 -12.61379815 -7.39976365
H -13.83131789 -11.26430945 -7.82816039
C -15.87426924 -13.76682914 -6.72711148
H -15.27761959 -15.38871134 -5.42165339
H -16.19107594 -12.05188774 -8.01090311
C -17.33074104 -14.25413868 -6.84033377
O -18.36550232 -13.61854810 -7.03745184
O -17.43658428 -15.59893084 -6.69288460
H -18.36335235 -15.87919699 -6.76846697
C 5.91141628 -7.88084360 -6.03314381
C 6.85629712 -8.88051058 -6.26624797
C 8.19282655 -8.54173768 -6.47635213
H 6.54717974 -9.93569220 -6.28298064
C 8.58479014 -7.20266814 -6.45458400
H 8.93775769 -9.32967284 -6.65947036
C 10.06061242 -6.82893834 -6.68669312
C 10.87424942 -7.65174136 -7.46609125
C 12.21101962 -7.31379328 -7.67599184
H 10.46161356 -8.56746398 -7.91378034
C 12.73440751 -6.15193316 -7.10734191
H 12.85256267 -7.96261352 -8.28979255
C 14.21045036 -5.77902556 -7.33937081
O 15.18478798 -6.49872391 -7.55445753
O 14.41684766 -4.43876845 -7.28916104
H 15.35381224 -4.23138304 -7.43832379
C 5.81042629 -4.44052045 -1.95920411
C 6.09672632 -3.07654794 -1.90299522
C 6.84389044 -5.36427575 -2.11743769
C 7.41655619 -2.63603764 -2.00532422
C 8.16338071 -4.92391541 -2.22022488
H 6.61789558 -6.43967138 -2.16131000
C 8.44972282 -3.55932034 -2.16450180
H 8.97816719 -5.65170738 -2.34567674
N 7.59420305 -1.34075476 -1.94428105
C 2.12840898 -4.82847763 -0.90213874
H 1.51618134 -4.44430102 -0.31698890
C 9.90651986 -3.07312917 -2.27834610
C 10.19695440 -1.89477935 -2.96586890
C 10.93578331 -3.81115549 -1.69324458
C 11.51678330 -1.45438082 -3.06869028
H 9.38573538 -1.31285709 -3.42677346
C 12.25537069 -3.37117380 -1.79640604
H 10.70644384 -4.73997776 -1.15087311
C 12.54595520 -2.19258414 -2.48466733
H 11.74550994 -0.52575659 -3.61144525
H 13.06699577 -3.95302220 -1.33595679
C 14.00293306 -1.70701607 -2.59885644
O 14.54725585 -1.03400625 -3.47311744
O 14.76337812 -2.10927470 -1.54941788
H 15.67556542 -1.79034627 -1.64616419
C 6.30511741 -6.53606828 -6.01076675
C 7.64186655 -6.19696646 -6.22176810
N 5.49378173 -5.47273937 -5.79703310
N 7.69254487 -4.87349988 -6.08518965
S 6.39732036 -4.31435484 -5.60557035
C 10.58388232 -5.66783660 -6.11785264
H 10.04236707 -5.11900928 -5.59806194
C 11.92078184 -5.32912847 -6.32853338
H 12.26869220 -4.55468445 -5.94928753
Mn 0
SDD
****
C H O N S 0
6-31g*
****
Mn 0
SDD
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发表于 Post on 2023-8-28 15:41:33
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