[交流] 【求助】自然轨道有关问题pop=NTO 已有4人参与

各位大虾：        我算了一个乙烯的自然轨道，可是没有办法存入check文件，请各位大虾予以指点，谢过了！       输入文件如下： %chk=Ne-nto.chk %mem=6MW %nproc=1 #P b3lyp/6-31g td density=transition=1 pop=nto Ne-nto 0 1 Ne --link1-- %chk=Ne-nto.chk # guess=(save,only,naturalorbitals) geom=allcheck chkbasis 可总是出错， 输出文件如下： 。。。。。。 %chk=Ne-nto.chk --------------------------------------------------------------- # guess=(read,save,only,naturalorbitals) geom=allcheck chkbasis --------------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=7,6=2,11=9,14=-4,16=1,25=1,30=1,67=1,89=1/1,2,3; 4/5=8,38=-1/1; 6/7=3,28=1/1; 99/5=5/99; ------ Ne-nto ------ Z-Matrix taken from the checkpoint file: Ne-nto.chk Charge =  0 Multiplicity = 1 Ne Recover connectivity data from disk.                           Input orientation:                           --------------------------------------------------------------------- Center     Atomic      Atomic             Coordinates (Angstroms) Number     Number       Type             X           Y           Z ---------------------------------------------------------------------       1         10           0        0.000000    0.000000    0.000000 --------------------------------------------------------------------- Stoichiometry    Ne Framework group  OH[O(Ne)] Deg. of freedom     0 Full point group                 OH      NOp  48 Largest Abelian subgroup         D2H     NOp   8 Largest concise Abelian subgroup C1      NOp   1                          Standard orientation:                         --------------------------------------------------------------------- Center     Atomic      Atomic             Coordinates (Angstroms) Number     Number       Type             X           Y           Z ---------------------------------------------------------------------       1         10           0        0.000000    0.000000    0.000000 --------------------------------------------------------------------- Basis read from chk: Ne-nto.chk (6D, 7F) There are     3 symmetry adapted basis functions of AG  symmetry. There are     0 symmetry adapted basis functions of B1G symmetry. There are     0 symmetry adapted basis functions of B2G symmetry. There are     0 symmetry adapted basis functions of B3G symmetry. There are     0 symmetry adapted basis functions of AU  symmetry. There are     2 symmetry adapted basis functions of B1U symmetry. There are     2 symmetry adapted basis functions of B2U symmetry. There are     2 symmetry adapted basis functions of B3U symmetry. Integral buffers will be    262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on.      9 basis functions,    22 primitive gaussians,     9 cartesian basis functions      5 alpha electrons        5 beta electrons        nuclear repulsion energy         0.0000000000 Hartrees. NAtoms=    1 NActive=    1 NUniq=    1 SFac= 7.50D-01 NAtFMM=   80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis=     9 RedAO= T  NBF=     3     0     0     0     0     2     2     2 NBsUse=     9 1.00D-06 NBFU=     3     0     0     0     0     2     2     2 Initial guess read from the checkpoint file:  Ne-nto.chk B after Tr=     0.000000    0.000000    0.000000          Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg. Initial guess natural orbitals from previous density. Failed to fetch density number   -1 IRWF=0. Error termination via Lnk1e in d:\gaussian 09\l401.exe at Sun Aug 01 18:54:13 2010. Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds. File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1 不知道问题在哪里，特Sample Text向大家求助！谢谢各位！ [ Last edited by 越走越远 on 2010-8-3 at 11:31 ]

回复此楼