SIRIUS problem

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

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Joined: 19 Jun 2015, 15:16
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SIRIUS problem

Post by superrice » 19 Jun 2015, 15:26

Hi everyone,

I want to run the CC2 excitation and I follow the examples of the manual. However, there is something wrong with the SIRIUS input. The output is attached.
Anything can help, thanks!

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Posts: 11
Joined: 27 Aug 2013, 17:03
First name(s): Casper
Last name(s): Steinmann
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Re: SIRIUS problem

Post by cstein » 19 Jun 2015, 16:21


so in the .out file it says there are 2 errors. Scrolling up gives you these two lines:

Code: Select all

 Input error: No open shells allowed with CC calculation presently

 Input ERROR: closed shell MP2/CC not compatible with open shell RHF
So it seems like you are requesting an open shell calculation with your input and the program says that it cannot do so.

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