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[求助]
基組外推保存變量的問(wèn)題
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對(duì)mrci計(jì)算的能量做外推，i 是對(duì)鍵長(zhǎng)做循環(huán)，遇到了奇怪的問(wèn)題，對(duì)不同的 i 值外推計(jì)算都能完成，輸出能量在i=4時(shí)還能保存到我設(shè)定的變量中，而i=5時(shí)的外推已經(jīng)完成，但在保存結(jié)果是卻顯示 VARIABLE UNDEFINED，最后的列表也只顯示到i=4的結(jié)果，從i=5開(kāi)始全是0，不知是哪里設(shè)置有問(wèn)題，望高人指點(diǎn)！ 輸入： ........... ........... text,========= extrapolation 1 ========== text, extrapolate reference energy using EX1 and correlation energy using L3; extrapolate,basis=avtz:avqz:av5z,method_c=l3,method_r=ex1,npc=2 emc1(i)=energr(i) !eref ecorr1(i)=energy(i)-emc1(i) ecorrq1(i)=energd(i)-emc1(i) etot1(i)=emc1(i)+ecorr1(i) etotq1(i)=emc1(i)+ecorrq1(i) text,========= extrapolation 2 ========== text,Extrapolate reference energy by EX1 and correlation energy by LH3 extrapolate,basis=avtz:avqz:av5z,method_c=LH3,method_r=ex1,npc=2 emc2(i)=energr(i) ecorr2(i)=energy(i)-emc2(i) ecorrq2(i)=energd(i)-emc2(i) etot2(i)=emc2(i)+ecorr2(i) etotq2(i)=emc2(i)+ecorrq2(i) {table,emc1,ecorr1,ecorrq1,etot1,etotq1,emc2,ecorr2,ecorrq2,etot2,etotq2 head,emc1,ecorr1,ecorrq1,etot1,etotq1,emc2,ecorr2,ecorrq2,etot2,etotq2} 輸出： （ i=5） *** ========= extrapolation 1 ==========text,Compute energies, extrapolate reference energy using EX1 and correlation energy using L3; Extrapolating MRCI energy with basissets AVTZ AVQZ AV5Z Running default procedure: HF-SCF000 MULTI000 MRCI Evaluating energy using basis set AVTZ Evaluating energy using basis set AV5Z Extrapolating reference energy using E(n)=ECBS+A*exp(-C*n) L=3 E= -173.71689968 EFIT= -173.71689962 L=4 E= -173.73229278 EFIT= -173.73229276 L=5 E= -173.73572689 EFIT= -173.73572688 E(CBS)= -173.73671302 Coefficients: 1.7844 1.5002 Extrapolating correlation energy using function n^{-X} with X= 3.0 L=4 E= -0.39469968 EFIT= -0.39469968 L=5 E= -0.40534419 EFIT= -0.40534419 E(CBS)= -0.41651219 Coefficients: 1.3960 Extrapolating correlation energy using function n^{-X} with X= 3.0 L=4 E= -0.42010195 EFIT= -0.42010195 L=5 E= -0.43126779 EFIT= -0.43126779 E(CBS)= -0.44298277 Coefficients: 1.4644 BASIS EREF ECORR ECORR(+Q) ETOT ETOT(+Q) AVTZ -173.71689968 -0.36617376 -0.38982303 -174.08307344 -174.10672271 AVQZ -173.73229278 -0.39469968 -0.42010195 -174.12699246 -174.15239473 AV5Z -173.73572689 -0.40534419 -0.43126779 -174.14107108 -174.16699468 CBS -173.73671302 -0.41651219 -0.44298277 -174.15322521 -174.17969579 SETTING EMC1(5) = ENERGR(I) VARIABLE ENERGY UNDEFINED, ASSUMING 0 VARIABLE EMC1 UNDEFINED, ASSUMING 0 SETTING ECORR1(5) = 0.00000000 AU VARIABLE ENERGD UNDEFINED, ASSUMING 0 VARIABLE EMC1 UNDEFINED, ASSUMING 0 SETTING ECORRQ1(5) = 0.00000000 AU VARIABLE EMC1 UNDEFINED, ASSUMING 0 SETTING ETOT1(5) = 0.00000000 AU VARIABLE EMC1 UNDEFINED, ASSUMING 0 SETTING ETOTQ1(5) = 0.00000000 AU *** ========= extrapolation 2 ==========text,Extrapolate reference energy by EX1 and correlation energy by LH3 Extrapolating MRCI energy with basissets AVTZ AVQZ AV5Z Running default procedure: HF-SCF000 MULTI000 MRCI Evaluating energy using basis set AVTZ Evaluating energy using basis set AVQZ Extrapolating reference energy using E(n)=ECBS+A*exp(-C*n) L=3 E= -173.71689969 EFIT= -173.71752755 L=4 E= -173.73229278 EFIT= -173.72401600 L=5 E= -173.71689968 EFIT= -173.72454860 E(CBS)= -173.72459623 Coefficients: 12.7804 2.5000 Extrapolating correlation energy using function (n+ 0.5)^{-X} with X= 3.0 L=4 E= -0.39469968 EFIT= -0.39469968 L=5 E= -0.36617376 EFIT= -0.36617376 E(CBS)= -0.33162993 Coefficients: -5.7472 Extrapolating correlation energy using function (n+ 0.5)^{-X} with X= 3.0 L=4 E= -0.42010194 EFIT= -0.42010194 L=5 E= -0.38982303 EFIT= -0.38982303 E(CBS)= -0.35315638 Coefficients: -6.1004 BASIS EREF ECORR ECORR(+Q) ETOT ETOT(+Q) AVTZ -173.71689969 -0.36617375 -0.38982302 -174.08307344 -174.10672271 AVQZ -173.73229278 -0.39469968 -0.42010194 -174.12699246 -174.15239472 AV5Z -173.71689968 -0.36617376 -0.38982303 -174.08307344 -174.10672271 CBS -173.72459623 -0.33162993 -0.35315638 -174.05622616 -174.07775261 SETTING EMC2(5) = ENERGR(I) VARIABLE ENERGY UNDEFINED, ASSUMING 0 VARIABLE EMC2 UNDEFINED, ASSUMING 0 SETTING ECORR2(5) = 0.00000000 AU VARIABLE ENERGD UNDEFINED, ASSUMING 0 VARIABLE EMC2 UNDEFINED, ASSUMING 0 SETTING ECORRQ2(5) = 0.00000000 AU VARIABLE EMC2 UNDEFINED, ASSUMING 0 SETTING ETOT2(5) = 0.00000000 AU VARIABLE EMC2 UNDEFINED, ASSUMING 0 SETTING ETOTQ2(5) = 0.00000000 AU EMC1 ECORR1 ECORRQ1 ETOT1 ETOTQ1 EMC2 ECORR2 ECORRQ2 ETOT2 ETOTQ2 -173.0982253 -0.36524581 -0.38631198 -173.4634711 -173.4845373 -173.0982253 -0.36524581 -0.38631198 -173.4634711 -173.4845373 -173.3650561 -0.39562373 -0.41910869 -173.7606799 -173.7841648 -173.3650561 -0.39562373 -0.41910869 -173.7606799 -173.7841648 -173.5400886 -0.40634896 -0.43101916 -173.9464376 -173.9711078 -173.5193235 -0.36572507 -0.38811021 -173.8850485 -173.9074337 -173.6581719 -0.41721537 -0.44308127 -174.0753872 -174.1012531 -173.6455559 -0.33088267 -0.35179713 -173.9764386 -173.9973531 0.0000000 0.00000000 0.00000000 0.0000000 0.0000000 0.0000000 0.00000000 0.00000000 0.0000000 0.0000000 |
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