| 1:19:52 PM PDT - Wed, Apr 16th 2014 |
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I'm trying to run a test SCF calculations with NWChem 6.3 on Gd2 molecule where I have to use spherical basis set to get some integrals out. I pasted the ANO-RCC-VDZP basis set in the input file, with keywords "spherical" and "nosegment".
But I met a "segmentation violation error" once the SCF module started. Just by pure chance I removed the keyword "spherical", the calculation passed that point without this error. I killed the calculation since I do need the spherical basis set, so no idea if it would finish correctly.
While this error does not happen when I tried C2H4, Be, H2 and couple more small molecules.
Can anyone help to figure out what might be the problem? Thanks!
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