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CIS coefficients

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Author Post
Member
Registered: Apr 2016
Posts: 4
Is there any keyword to have more CIS coefficients printed out in an excited state calculation?
In the manual I couldn't find anything.

Thanks in advance for the help.
Member
Registered: Sep 2007
Posts: 58
Q-Chem prints CIS coefficients larger than 0.15 in default. You can get more printed out by setting CIS_AMPL_PRINT less than 15.
Member
Registered: Apr 2016
Posts: 4
Thank you.

However, I've been able to use it only down to CIS_AMPL_PRINT 1, if I put something like 0.01 the program crashes. Also, the coefficients printed contain only 4 decimal digits.
Is there any way to

1. get coefficients down to like 1e-4 - 1e-5
2. have more digits printed out for each coefficient

?

Thanks again for your answer.
Member
Registered: Apr 2016
Posts: 4
CIS_AMPL_PRINT -1 prints ALL the coefficients, which is overkill, and my output becomes almost 1M lines and several MBs.
CIS_AMPL_PRINT 0 gives me the same output as CIS_AMPL_PRINT -1.

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