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[求助]
赝式基组，怎么加才是正确的呢？谁帮我看下额
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# b3lyp/gen pseudo=read opt=(maxcyc=500 calcfc) freq mxcs-gly-la 3 1 C -0.71437845 -1.66559320 0.22211459 C -2.17312745 -1.78380220 0.24025559 C -2.87955645 -0.48423120 0.15028259 C -2.13091845 0.70555480 0.04982959 C -0.06959845 -0.48186120 0.10318759 C -4.29114145 -0.34110420 0.16654159 C -2.70090945 1.97391280 -0.03301141 C -4.08796645 2.07044480 -0.01391641 C -4.88258945 0.92013980 0.08503059 H -2.07964845 2.85735080 -0.11186141 H -5.96846245 1.00799480 0.09869259 C 1.38802455 -0.27300420 0.06327359 C 1.92778555 0.99850580 0.32815359 C 2.25645955 -1.33433020 -0.23413841 C 3.30156255 1.20089080 0.31207259 H 1.28340655 1.83872780 0.55597059 C 3.63541955 -1.13382320 -0.25041741 H 1.86208555 -2.31501420 -0.47528841 C 4.16025655 0.12554180 0.02343159 H 4.30434655 -1.95863320 -0.48785741 O -5.04941045 -1.45901020 0.26321759 H -5.98477045 -1.19926620 0.26464959 O -4.63003845 3.31714280 -0.09553841 H -5.59713845 3.24876180 -0.07217741 O 3.80935455 2.43688180 0.57836259 H 4.77832755 2.37506480 0.52358259 O 5.50001655 0.43172380 0.03178559 H 6.02003155 -0.36110320 -0.16852341 O -0.76177745 0.69402180 0.01848759 O -2.72820845 -2.87697620 0.33172459 H -0.15775145 -2.58856820 0.32517059 C -11.23992564 0.50317572 -0.37441108 O -10.08929568 -0.00617020 -0.36070041 O -12.39762258 -0.33482150 -0.42338511 H -13.18784079 0.21028087 -0.42769637 C -11.40184443 2.03421461 -0.33832476 H -11.92017022 2.35884559 -1.21630717 H -11.96145073 2.31332172 0.52991484 N -10.07550578 2.66622567 -0.29049376 H -9.95762809 3.25489227 -1.09022901 H -9.99759864 3.21507446 0.54178954 La -7.77618464 1.35271843 -0.20061344 C O H N 0 6-31g(d) **** La 0 S 1 1.00 0.9167000 1.0000000 S 1 1.00 0.7427000 1.0000000 S 1 1.00 0.2237000 1.0000000 S 1 1.00 0.0792000 1.0000000 S 1 1.00 0.0239000 1.0000000 P 1 1.00 1.5540000 1.0000000 P 1 1.00 0.5622000 1.0000000 P 1 1.00 0.2125000 1.0000000 P 1 1.00 0.0483000 1.0000000 P 1 1.00 0.0179000 1.0000000 D 1 1.00 0.4524000 1.0000000 D 1 1.00 0.1602000 1.0000000 D 1 1.00 0.0531000 1.0000000 **** LA 0 LA-ECP 3 46 f-ul potential 6 0 740.9166034 -0.0864727 1 146.6571499 -33.5168803 2 42.3585413 -189.0709829 2 11.1647500 -54.2464367 2 3.7556343 -17.1351342 2 1.2871827 -1.8092185 s-ul potential 4 0 125.6862665 2.8894943 1 37.5768955 61.9521592 2 12.6954869 164.8074490 2 2.6276082 55.6954609 p-ul potential 4 0 179.1782247 4.5978412 1 42.6195661 71.6719736 2 13.4135957 175.8965896 2 2.0950392 37.9136404 d-ul potential 5 0 104.7682064 2.9705496 1 40.1930340 46.5239946 2 18.5050798 137.4078176 2 5.8051185 63.4945183 2 1.4583220 18.0998654 |
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anmin0127
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【答案】应助回帖
感谢参与，应助指数 +1
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# opt=(calcfc,maxcyc=500) freq b3lyp/gen geom=connectivity pseudo=read mxcs-gly-la 3 1 C -0.71437845 -1.66559320 0.22211459 C -2.17312745 -1.78380220 0.24025559 C -2.87955645 -0.48423120 0.15028259 C -2.13091845 0.70555480 0.04982959 C -0.06959845 -0.48186120 0.10318759 C -4.29114145 -0.34110420 0.16654159 C -2.70090945 1.97391280 -0.03301141 C -4.08796645 2.07044480 -0.01391641 C -4.88258945 0.92013980 0.08503059 H -2.07964845 2.85735080 -0.11186141 H -5.96846245 1.00799480 0.09869259 C 1.38802455 -0.27300420 0.06327359 C 1.92778555 0.99850580 0.32815359 C 2.25645955 -1.33433020 -0.23413841 C 3.30156255 1.20089080 0.31207259 H 1.28340655 1.83872780 0.55597059 C 3.63541955 -1.13382320 -0.25041741 H 1.86208555 -2.31501420 -0.47528841 C 4.16025655 0.12554180 0.02343159 H 4.30434655 -1.95863320 -0.48785741 O -5.04941045 -1.45901020 0.26321759 H -5.98477045 -1.19926620 0.26464959 O -4.63003845 3.31714280 -0.09553841 H -5.59713845 3.24876180 -0.07217741 O 3.80935455 2.43688180 0.57836259 H 4.77832755 2.37506480 0.52358259 O 5.50001655 0.43172380 0.03178559 H 6.02003155 -0.36110320 -0.16852341 O -0.76177745 0.69402180 0.01848759 O -2.72820845 -2.87697620 0.33172459 H -0.15775145 -2.58856820 0.32517059 C -11.23992564 0.50317572 -0.37441108 O -10.08929568 -0.00617020 -0.36070041 O -12.39762258 -0.33482150 -0.42338511 H -13.18784079 0.21028087 -0.42769637 C -11.40184443 2.03421461 -0.33832476 H -11.92017022 2.35884559 -1.21630717 H -11.96145073 2.31332172 0.52991484 N -10.07550578 2.66622567 -0.29049376 H -9.95762809 3.25489227 -1.09022901 H -9.99759864 3.21507446 0.54178954 La -7.77618464 1.35271843 -0.20061344 1 2 1.0 5 2.0 31 1.0 2 3 1.0 30 2.0 3 4 1.5 6 1.5 4 7 1.5 29 1.0 5 12 1.0 29 1.0 6 9 1.5 21 1.0 7 8 1.5 10 1.0 8 9 1.5 23 1.0 9 11 1.0 10 11 42 1.0 12 13 1.5 14 1.5 13 15 1.5 16 1.0 14 17 1.5 18 1.0 15 19 1.5 25 1.0 16 17 19 1.5 20 1.0 18 19 27 1.0 20 21 22 1.0 22 23 24 1.0 24 25 26 1.0 26 27 28 1.0 28 29 30 31 32 33 2.0 34 1.0 36 1.0 33 34 35 1.0 35 36 37 1.0 38 1.0 39 1.0 37 38 39 40 1.0 41 1.0 40 41 42 C O H N 0 6-31g(d) **** La 0 LanL2DZ **** La 0 LanL2DZ |
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