How to fix the issue of error message "movecs fragment: no. basis function mismatch" ?


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12:07:09 PM PST - Thu, Jan 19th 2017
Quote:Edoapra Jan 19th 6:38 pm
It's hard to debug without seeing the complete input file.
Could you please post it, either here or uploaded to a public website (e.g. http://pastebin.com/)


Dear Edoapra,

I have adjusted my input and re-calculated again. Then I got another error message instead !

I calculated each fragment guess separately, then make a second input file to calculate CDFT with combining those fragment guesses together, unluckily, the output (attached here [1]) showed me suddenly about the error about basis function of closed shell --> movecs_fragment: closed shell mismatch . Please suggest me to overcome this issue.

Thx in adv.

Rangsiman