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[求助]
下面是我计算方式选择的基组和无法收敛问题
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%chk=peiti1_al_nonst.chk #p opt td b3lyp/genecp AL1 0 2 C 3.25096610 -3.04859421 -1.10473636 C 2.04533822 -3.53999402 -1.47780273 C 0.75444461 -2.93202173 -0.89832352 C 0.82220088 -1.90553435 -0.01465207 C 2.18503224 -1.29939487 0.34059495 C 3.32526897 -1.85544349 -0.13559859 O -0.38527033 -1.41918345 0.58566131 C -0.31620786 -0.08703006 1.13161603 C 1.11606721 0.59060768 1.56774834 C 2.25308346 -0.05389319 1.22386093 O -1.43934559 0.52435599 1.29238489 C 1.32870764 1.97015695 2.38317711 O 1.97113659 -4.62504622 -2.40627238 C 3.13351886 -5.44716823 -2.27254551 C 4.38782292 -5.15014056 -3.11521733 O 3.13146970 -6.41334951 -1.46628250 O 3.51934758 0.44304301 1.66491604 N 0.30757878 2.71994384 2.51705964 C 2.69892910 2.35953776 2.96839139 N -0.11484819 3.87053048 3.21875134 H 4.14976717 -3.48716848 -1.48514303 H -0.19767234 -3.32434016 -1.18894273 H 4.27611330 -1.46159361 0.15710839 H 4.09641720 -4.70750911 -4.04476565 H 5.02376160 -4.47450764 -2.58229877 H 4.91478696 -6.06202855 -3.30408034 H 3.24339836 1.47386318 3.22144033 H 3.24959655 2.92184376 2.24349320 H 2.55582938 2.95345013 3.84685059 H 0.65410139 4.44812122 3.49280522 H 4.13499594 -0.28763010 1.75815729 C -1.06548983 4.65345451 2.20275817 C -1.39062448 6.13913717 2.44490373 C -0.86623024 6.79760240 3.56533051 C -2.21089137 6.83264312 1.54482947 C -1.16210240 8.14957376 3.78568269 H -0.23993536 6.26809615 4.25255528 C -2.50676513 8.18461394 1.76518269 H -2.61128043 6.32988951 0.68936037 C -1.98237201 8.84307882 2.88561019 H -0.76171352 8.65232735 4.64115191 H -3.13306030 8.71412008 1.07795811 H -2.20827969 9.87533805 3.05385575 O -1.55585980 4.02871245 1.11906618 Al -1.06121850 2.30810938 1.50596785 C O H N 0 6-31g* **** Al 0 Lanl2DZ **** Al 0 Lanl2 这个是计算方式 Coeff: -0.693D-01-0.106D+01-0.589D+00 0.153D+01 0.195D+01 0.334D+01 Coeff: -0.410D+00 0.432D+00-0.353D+00-0.390D+01 0.846D+00 0.304D+00 Coeff: -0.273D+00-0.268D+00 Gap= 0.032 Goal= None Shift= 0.000 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=3.74D-02 DE= 1.17D-06 OVMax= 9.37D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB3LYP) = -1334.50287432 A.U. after 129 cycles NFock=128 Conv=0.27D-03 -V/T= 2.0073 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 1.8080 S= 0.9346 <L.S>= 0.000000000000E+00 KE= 1.324793389671D+03 PE=-7.943603468097D+03 EE= 2.869857434545D+03 Annihilation of the first spin contaminant: S**2 before annihilation 1.8080, after 0.9820 Convergence failure -- run terminated. Error termination via Lnk1e in /home/c104/G09_D01/g09/l502.exe at Wed Jul 20 12:37:47 2022. Job cpu time: 20 days 19 hours 41 minutes 13.4 seconds. File lengths (MBytes): RWF= 743 Int= 0 D2E= 0 Chk= 63 Scr= 1 这是计算结果无法收敛，我刚刚接触高斯，有哪位大佬给指点一下 |
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