LC-wPBEh functional problem

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8:54:35 AM PDT - Thu, Jun 27th 2013
Hi, Bert, There is a problem to use LC-wPBEh functional. xc xwpbe 0.80 cpbe96 1.0 hfexch 1.00 cam 0.2 cam_alpha 0.20 cam_beta 0.80 It appears that there is no xwpbe XC functional in NWChem 6.1 (or 6.3?) because I have got error message "xc_input: invalid format". I am wondering if we should change something for it. Thanks Shuqiang

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9:25:38 AM PDT - Thu, Jun 27th 2013
I just tested this with the QA example in nwchem-6.3/QA/tests/ch3f-lc-wpbeh and the functional above works perfectly fine for NWChem 6.3. You may want to double check that you are indeed using the latest NWChem 6.3 release by checking the version number at the top of the output.