24小时热门版块排行榜

返回列表

kekemi_1127

铁杆木虫 (著名写手)

应助: 0 (幼儿园)
金币: 6485.2
散金: 390
红花: 1
帖子: 1069
在线: 176.6小时
虫号: 900597
注册: 2009-11-11
性别: MM
专业: 原子和分子物理

[交流] 【求助】高斯混合基组计算 link died, 求助解决方法！

输入文件如下：
%chk=32-b.chk
%mem=6MW
%nproc=1
# opt=maxcycle=300 freq rpw91pw91/genecp geom=connectivity

Title Card Required

1 1
Au
Au                1             B1
Au                1             B2 2             A1
Zn                2             B3 1             A2 3             D1
Zn                1             B4 4             A3 2             D2
O                2             B5 1             A4 5             D3
O                6             B6 2             A5 1             D4

B1          4.08293883
B2          2.74608773
B3          2.43158214
B4          2.44457754
B5          4.02741582
B6          1.41000000
A1          88.40207501
A2          39.36429485
A3          72.03294256
A4          55.42457445
A5          150.19681386
D1          0.00000000
D2          0.00000000
D3          0.00000000
D4          180.00000000

1 3 1.0 4 1.0 5 1.0
2 4 1.0 5 1.0
3 4 1.0
4
5 6 1.0
6 7 1.0
7

O 0
6-311+G(3df)
****
Au Zn 0
SDD
****

Au Zn 0
SDD
输出错误：

Rotational constants (GHZ):    0.3725183    0.1729535    0.1181149
General basis read from cards:  (5D, 7F)
Warning:  center 1 has no basis functions!
Warning:  center 2 has no basis functions!
Warning:  center 3 has no basis functions!
Warning:  center 4 has no basis functions!
Warning:  center 5 has no basis functions!
Warning:  center 6 has no basis functions!
Warning:  center 7 has no basis functions!
===================================================================================================================================
Pseudopotential Parameters
===================================================================================================================================
  Center    Atomic    Valence    Angular    Power                                                    Coordinates
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient             X          Y          Z
===================================================================================================================================
Unrecognized potential number          6 in GetPot.
Error termination via Lnk1e in H:\G03W\l301.exe at Tue Nov 02 09:43:48 2010.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    12 Int=    0 D2E=    0 Chk=    1 Scr=    1

回复此楼