标题: 请问这个输入文件怎么提示读入基组错误 [打印本页] 作者Author: 413 时间: 2018-10-8 20:27 标题: 请问这个输入文件怎么提示读入基组错误 请问这个输入文件哪里有问题呢？Ag采用的是LANL2TZ，是从EMSL basis set中拷贝写来的------
提示的错误信息：
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 47 0 -2.688221 -0.787046 -0.560929
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry Ag(2)
Framework group OH[O(Ag)]
Deg. of freedom 0
Full point group OH NOp 48
General basis read from cards: (5D, 7F)
QPErr --- A syntax error was detected in the input line.
'
Last state= "Top"
TCursr= 2832 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in /Gaussian/G16_A03/AVX2/g16/l301.exe at Mon Oct 8 20:23:58 2018.
Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.3 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Ag 0
S 1 1.00
2.9500000 1.0000000
S 1 1.00
2.1490000 1.0000000
S 1 1.00
0.6684000 1.0000000
S 1 1.00
0.0997000 1.0000000
S 1 1.00
0.0347000 1.0000000
P 1 1.00
6.5530000 1.0000000
P 1 1.00
1.5650000 1.0000000
P 1 1.00
0.5748000 1.0000000
P 1 1.00
0.0833000 1.0000000
P 1 1.00
0.0252000 1.0000000
D 2 1.00
3.3910000 0.1396938
1.5990000 0.4744421
D 1 1.00
0.6282000 1.0000000
D 1 1.00
0.2108000 1.0000000
