[molpro-user] df-rks,b3lyp

[Hans-Joachim Werner]

Dear Molpro users,
unfortunately there has been a bug in the df-rks code. This affects only open-shell cases with exact exchange, e.g. b3lyp. The problem is fixed in the latest version (2010.1, nightly build). A patch for the fully tested version will be provided soon.

The non-density fitted code (conventional or integral-direct) is unaffected; also closed-shell or open-shell without exact exchange is ok. I am very sorry for the inconvenience this might cause.

Best regards
Joachim Werner