spherical basis set causes segmentation violation error?

Just Got Here	1:19:52 PM PDT - Wed, Apr 16th 2014 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!

Forum Regular	3:52:32 PM PDT - Wed, Apr 16th 2014 Hi Dongxia, I have just checked a fix in for this problem. Please follow the instructions below to patch your code. 1) cd $NWCHEM_TOP/src 2) cd NWints/texas 3) wget http://nwchemgit.github.io/images/Spherical_segfault.patch.gz 4) gunzip Spherical_segfault.patch.gz 5) patch -p0 < Spherical_segfault.patch Huub

Just Got Here	10:57:14 AM PDT - Mon, Apr 21st 2014 Thanks Huub, but it didn't solve my problem. I applied the patch, rebuilt everything, but the eror is still there.

Forum Regular	2:24:39 PM PDT - Mon, Apr 21st 2014 Hi Dongxia, Hmmm. Did the error message at least change? In the test I did there was a fixed sized array the dimensions of which were exceeded. So I increased the size of the array and placed checks on the size that the program was trying to use. If your calculation got into trouble in the same spot those changes should now be reflected in the output. Otherwise it is possible that your calculation got into trouble in a different location. So if the problem you are seeing is unchanged then please post your input file in full so I can make sure I am running exactly the same test case. That way I can fix the actual problem you are hitting. Huub

Forum Vet	5:03:59 PM PDT - Mon, Apr 21st 2014 Please do not use nosegment Dongxia Could you please try the basis set after removing the "nosegment" keyword? The part of the NWChem code that deals with non-segmented basis sets is know to be buggy.

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