Posted by Dongwen Zhang on September 24, 2012 at 14:59:58:
Hello, everyone:
I did the single-point calculation on CASPT2 level. The same input file was executed by both Molcas62 and Molcas74.The result is listed below,
CASSCF CASPT2
Molcas62 -509.8412873 -510.3035651 0.462277801 1a1
-509.8412872 -510.3018659 0.460578728 1a2
Molcas74 -509.8412873 -510.2118977 0.370610424 1a1
-509.8412872 -510.2045009 0.363213665 1a2
The CASSCF result is almost the same,but the CASPT2 result is different. Why this happens? Does these energy results have influence on the subsequent RASSI calculation between 1a1 and 1a2?