本人才開始接觸量化計算，表達(dá)有很多不妥之處，請見諒！

DFT計算用的是B3LYP函數(shù)，6-31G(d,p)基組，計算提示已經(jīng)收斂（Force和dicplacement等4個項顯示YES，是收斂嗎？）。做TD-DFT計算1小時后出現(xiàn)如下錯誤，查了一些帖子說是凍芯錯誤，不知道如何解決呢？請明白的人不吝賜教！謝謝您了��！
非金屬C/H/O/N；金屬La


log文件最后：

Largest valence mixing into a core orbital is  5.12D-01
Largest core mixing into a valence orbital is  3.00D-01
Excessive mixing of frozen core and valence orbitals.
Error termination via Lnk1e in /opt/g09/l801.exe at Sun Jun 28 16:06:56 2020.
Job cpu time:       0 days  1 hours 27 minutes 37.2 seconds.
File lengths (MBytes):  RWF=   2075 Int=      0 D2E=      0 Chk=    264 Scr=      1



計算過程：

[root@server Ln]# formchk la.chk
Read checkpoint file la.chk
Write formatted file la.fchk
FChkPn:  Coordinates translated and rotated.
FChkPn:  Coordinates match /B/ after translation and rotation.
gv[root@server Ln]# gv
[root@server Ln]# g09 < la-2.gjf > la-2.log&
[1] 2243
[root@server Ln]# Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 00000000000008c9, rsp 00007ffea8dddd18, rbp 00007ffea8dde290  
rsi 000000000000000b, rdi 00000000000008c9, r8  00007faeb88e8740
r9  0000000000000000, r10 00007ffea8ddd7a0, r11 0000000000000206
r12 0000000000000000, r13 0000000000000000, r14 00007ffea8dde2d8
r15 00000000000003e6
--- traceback not available 返回小木蟲查看更多