Test rsp_soppapolarsymm passed by the change of of THCC6

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Please upload an output file showing the problem, if applicable.
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xiongyan21
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Joined: 24 Sep 2014, 08:36
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Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
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Test rsp_soppapolarsymm passed by the change of of THCC6

Post by xiongyan21 » 25 Sep 2014, 12:42

By the change of THCC6 to 1.0D-3, test rsp_soppapolarsymm in DALTON2013.4 passed.
The last several lines of the .out file are
......

Cauchy moments (length)
------------------------------------------------


ZDIPLEN ZDIPLEN

k Moment = S(-k-2)
0 3.20692474202641175651E+00
2 1.22887903637024340497E+01
4 1.40520706323138824700E+02
6 1.72246236862821979230E+03
8 2.12013379645552377042E+04
10 2.61060005428161734017E+05
12 3.21465895339941466227E+06
14 3.95850701006049811840E+07
16 4.87447841574104130268E+08
18 6.00239967345271587372E+09
20 7.39131431097804260254E+10
22 9.10161439686061889648E+11
24 1.12076663433119609375E+13
26 1.38010444506975203125E+14
28 1.69945126930005475000E+15
30 2.09269278643613320000E+16
32 2.57692772809284224000E+17
34 3.17321135660941824000E+18
36 3.90747097947025080320E+19
38 4.81163330756399398912E+20


Time used in c6/c8 calculation 0.05 CPU seconds for symmetry 3

>>>> Total CPU time used in RESPONSE: 0.29 seconds
>>>> Total wall time used in RESPONSE: 0.30 seconds


.-------------------------------------------.
| End of Dynamic Property Section (RESPONS) |
`-------------------------------------------'

>>>> Total CPU time used in DALTON: 0.36 seconds
>>>> Total wall time used in DALTON: 0.40 seconds


Date and time (Linux) : Thu Sep 25 19:28:28 2014
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