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[求助]
Molcas 高對稱性分子 CASSCF方法下輸入文件如何寫
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如題,最近被問到多組態(tài)效應,因而想用Molcas做一些CASSCF,但苦于無半點知識,不得不求教于大家。一下是我寫的輸出文件,結(jié)構(gòu)是c3v對稱性的,但是Molcas做一步SCF后給出的總電子數(shù)是108. 不知道怎么導致的。請高手賜教,在此先謝過。 &GATEWAY Title = P4Li Symmetry XYZ Basis set LI.LITHIUM / inline 3. 2 * S-type functions 11 4 900.4600000 134.4330000 30.4365000 8.6263900 2.4833200 0.3031790 4.8689000 0.8569240 0.2432270 0.0635070 0.0243683 0.00228704 0.0000000 0.0000000 0.0000000 0.0176350 0.0000000 0.0000000 0.0000000 0.0873434 0.0000000 0.0000000 0.0000000 0.2809770 0.0000000 0.0000000 0.0000000 0.6587410 0.0000000 0.0000000 0.0000000 0.1187120 0.0000000 0.0000000 0.0000000 0.0000000 0.0933293 0.0000000 0.0000000 0.0000000 0.9430450 0.0000000 0.0000000 0.0000000 -0.00279827 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * P-type functions 5 3 4.8689000 0.8569240 0.2432270 0.0635070 0.0243683 0.0327661 0.0000000 0.0000000 0.1597920 0.0000000 0.0000000 0.8856670 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * D-type functions 1 1 0.2000000 1.0000000 Li1 0.000000 0.000000 0.131110 End of basis Basis set P.PHOSPHOROUS / inline 15. 2 * S-type functions 13 6 77492.4000000 11605.8000000 2645.9600000 754.9760000 248.7550000 91.1565000 91.1565000 36.2257000 15.2113000 4.7941700 1.8079300 0.3568160 0.1147830 0.0007810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0060680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0311600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1234310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3782090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5632620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1602550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6276470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2638490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * P-type functions 9 5 384.8430000 90.5521000 29.1339000 10.8862000 4.3525900 1.7770600 0.6970050 0.2535320 0.0684930 0.0092060 0.0000000 0.0000000 0.0000000 0.0000000 0.0698740 0.0000000 0.0000000 0.0000000 0.0000000 0.2924700 0.0000000 0.0000000 0.0000000 0.0000000 0.7281030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6283490 0.0000000 0.0000000 0.0000000 0.0000000 0.4280440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * D-type functions 1 1 0.5500000 1.0000000 P2 0.000000 0.000000 4.294807 P3 1.282336 -0.000010 2.463002 P4 -0.641159 1.110541 2.463002 P5 -0.641177 -1.110531 2.463002 End of basis >>> Do while &SEWARD >>> If ( Iter = 1 ) <<< &SCF >>> EndIF <<< &RASSCF Lumorb spin= 2; nActEl= 13 0 0; Inacitve= 25; Ras2= 7 &ALASKA >>> EndDo |

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我計算得到的正確結(jié)果的輸入: 1) &gateway Title= P4Li coord = 4-31G.xyz basis = 3-21G group =c1 >>> Do while <<< &SEWARD &RASSCF LUMORB spin= 2; nactel = 13 0 0; inactive = 25; Ras2 = 13 &CASPT2; Frozen = 20 &SLAPAF >>> EndDo <<< 4-31G.xyz 5 Li 0.00000000 0.00000000 -2.75270300 Angstrom P 0.00000000 0.00000000 1.49928400 Angstrom P 0.00000000 1.28010200 -0.31624800 Angstrom P -1.10860100 -0.64005100 -0.31624800 Angstrom P 1.10860100 -0.64005100 -0.31624800 Angstrom 2) > export MOLCASDISK = 20480 MB > export MOLCASMEM = 15000 MB &GATEWAY Title P4LI Symmetry X Basis set LI.LITHIUM / inline 3. 2 * S-type functions 11 5 1469.0000000 220.5000000 50.2600000 14.2400000 4.5810000 1.5800000 0.5640000 0.0734500 0.0280500 0.9060000 0.0086400 0.0007660 -0.0001200 0.0000000 0.0000000 0.0000000 0.0058920 -0.0009230 0.0000000 0.0000000 0.0000000 0.0296710 -0.0046890 0.0000000 0.0000000 0.0000000 0.1091800 -0.0176820 0.0000000 0.0000000 0.0000000 0.2827890 -0.0489020 0.0000000 0.0000000 0.0000000 0.4531230 -0.0960090 0.0000000 0.0000000 0.0000000 0.2747740 -0.1363800 0.0000000 0.0000000 0.0000000 0.0097510 0.5751020 0.0000000 0.0000000 0.0000000 -0.0031800 0.5176610 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * P-type functions 6 4 1.5340000 0.2749000 0.0736200 0.0240300 3.2420000 0.0057900 0.0227840 0.0000000 0.0000000 0.0000000 0.1391070 0.0000000 0.0000000 0.0000000 0.5003750 0.0000000 0.0000000 0.0000000 0.5084740 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * D-type functions 2 2 0.1239000 0.0725000 1.0000000 0.0000000 0.0000000 1.0000000 Li1 0.00000000 0.00000000 2.65000000 Angstrom End of basis Basis set P.PHOSPHOROUS / inline 15. 1 * S-type functions 16 4 19413.3000000 2909.4200000 661.3640000 185.7590000 59.1943000 20.0310000 339.4780000 81.0101000 25.8780000 9.4522100 3.6656600 1.4674600 2.1562300 0.7489970 0.2831450 0.0998317 0.0018516 0.0000000 0.0000000 0.0000000 0.0142062 0.0000000 0.0000000 0.0000000 0.0699995 0.0000000 0.0000000 0.0000000 0.2400790 0.0000000 0.0000000 0.0000000 0.4847620 0.0000000 0.0000000 0.0000000 0.3352000 0.0000000 0.0000000 0.0000000 0.0000000 -0.00278217 0.0000000 0.0000000 0.0000000 -0.0360499 0.0000000 0.0000000 0.0000000 -0.1166310 0.0000000 0.0000000 0.0000000 0.0968328 0.0000000 0.0000000 0.0000000 0.6144180 0.0000000 0.0000000 0.0000000 0.4037980 0.0000000 0.0000000 0.0000000 0.0000000 -0.2529230 0.0000000 0.0000000 0.0000000 0.0328517 0.0000000 0.0000000 0.0000000 1.0812500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 * P-type functions 10 3 339.4780000 81.0101000 25.8780000 9.4522100 3.6656600 1.4674600 2.1562300 0.7489970 0.2831450 0.0998317 0.00456462 0.0000000 0.0000000 0.03369360 0.0000000 0.0000000 0.13975500 0.0000000 0.0000000 0.33936200 0.0000000 0.0000000 0.45092100 0.0000000 0.0000000 0.23858600 0.0000000 0.0000000 0.0000000 -0.01776530 0.0000000 0.0000000 0.27405800 0.0000000 0.0000000 0.78542100 0.0000000 0.0000000 0.0000000 1.00000000 P2 0.00000000 0.00000000 -1.50670417 Angstrom P3 0.00000000 1.28233653 0.32510185 Angstrom P4 -1.11053601 -0.64116827 0.32510185 Angstrom End of basis >>> Do While <<< &SEWARD &RASSCF Symmetry =1 spin= 2; Nactel= 13 0 0; Inactive= 17 8; Ras2= 8 5 LUMORB &SLAPAF >>> EndDo <<< All; AScii |

榮譽版主 (著名寫手)
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總電子數(shù)是108?這個數(shù)字太神奇了 你說的對稱性為C3V,但是定義的是Ci對稱,由于不滿足對稱要求,我覺得得出來的電子數(shù)應該是(15*4+3)*2=126. |
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