CASPT2 energy 6.2 & 6.4

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Posted by Piero Altoe' on October 29, 2007 at 18:03:06:

I've done the same calculation using MOLCAS 6.2 & 6.4 the CASPT2 energy differs. while the 6.2 version gives the correct result the 6.4 is wrong (the difference is 0.53 eV).
I've compiled the 6.4 using ifort 9.1 on a opteron machine (both case safe and fast).
Do you have any explanation for this strange result?

Thanks in advance for any help

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