https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?action=history&feed=atom&title=CamCASP%2FBugs%2F2 2026-04-13T11:47:33Z Revision history for this page on the wiki MediaWiki 1.39.7 https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/2&diff=3409&oldid=prev 2008-10-20T13:23:05Z

<p></p> <p><b>New page</b></p><div>2. Problem with read_mo_coeffs.<br /> <br /> Changing the .AO DELETE parameter to 1e-12 or even zero doesn&#039;t fix this problem. Maybe the number of MOs should be passed from Dalton to camcasp?<br /> &lt;pre&gt;<br /> ERROR in read_mo_coeffs<br /> Error reading MO file vectA.data<br /> * Maybe this file does not correspond to this given basis?<br /> * Was the MO file generated by code compiled with the same<br /> compiler as CamCASP?<br /> * If orbitals were deleted by the SCF code due to linear<br /> dependencies, there would be an inconsistency in the no. of MOs<br /> on file and the no. of MOs expected by this code. <br /> For DALTON, use the .AO DELETE command to prevent deletion.<br /> Basis name is CO2_a<br /> size = 276<br /> IOSTAT = 219<br /> ERROR code -1 from routine read_mo_coeffs<br /> which was called by routine fill_mo_data<br /> at line number 632<br /> ERROR code -1 from routine fill_mo_data<br /> which was called by routine create_molecule<br /> at line number 467<br /> &lt;/pre&gt;<br /> <br /> AJS</div>

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