B..3 New features of MOLPRO2010.1

The functionality is essentially the same as in 2009.1, but many bug fixes and small improvements have been added. Please note the following major changes, in particular of the default RI basis sets in explicitly correlated methods as described below.

- B..3.1 AIC density fitting integral program
- B..3.2 Pair specific geminal exponents in explicitly correlated methods
- B..3.3 Change of defaults in explicitly correlated methods
- B..3.4 New basis sets in the Molpro library
- B..3.5 Improved support for MPI implementation of parallelism
- B..3.6 Change of the order of states and the defaults for computing the Davidson correction in multi-state MRCI
- B..3.7 IPEA shift for CASPT2
- B..3.8 Karton-Martin extrapolation of HF energies

molpro@molpro.net 2019-03-18