---------------------------------------------------------------------- MOLPRO version 97.5 contains the following changes relative to 97.4 --------------------------------------------------------------------- IMPROVEMENTS/NEW FEATURES: -------------------------- Reduced memory requirement for mp2 density/gradients, and ccsd. Implements new transformation for mp2 gradients. MP2 gradients now work with symmetry. Implements microiterations for cphf_mp2. Prints memory requirement in dtraf lowest default threshold in dscf now 1.d-11 (previously 1.d-12). Increases ltrack for the Fujitsu VPP to 65536 words. This results in more efficient I/O to vfl file systems. cclocal.f and mxv.f optimized for hp PA8000. Possibly also speeds up other machines. Drastically improved efficiency of multipole code. Implements energy partitioning of intermolecular interaction energies for ccsd/qcisd asnd MP2-MP4(SDQ). Optionally, a pair list of intermolecular pair contribs can be printed (local cards enepart plus locorb=1) Implements orbital group options for pipek-mezey localization in local correlation More robust use of new orbital dump structure in full CI program, including use of eigenvalues from file for Moeller-Plesset, and re-enabling of DODS. Derivatives of grid weights added to DFT gradient program. Roland Lindh's Slapaf geometry optimizer added Algorithm for deleting redundant functions in local/ccdomain.f changed. New modular integral interface included New direct modules: now all working with symmetry, all dft (including hibrid methods) workin in direct mode). Integral direct things speeded up (shell merging etc). BUG FIXES: ---------- Fixes a small error in the casvb program, which caused VB optimizations to crash on some machines (at least Linux and SGI). Elements beginning with X, Y or Z (except Xe) were, when given as first atom, erroneously parsed as symmetry elements. This is now fixed for all except yttrium, which would need considerable program redesign. The problem can be bypassed in that case by issuing the zmatrix option '-' which means no more options. Example: geometry={-;Y} for yttrium atom. Fixes the coding error which prodcues the error message 'Not enough memory, CIDCP' in RS2 and RS3 calculations. The c compiler under AIX forced to be cc rather than any other default such as xlc or c89. This fixes problems with the compilation of unix.c on some machines. Coding bug in src/mrci/cigvec.f fixed. Affects only parallel (MPP) installations of MOLPRO. Fixes bug in util/aoint.f which causes a crash on MPP systems only. Fixed bug in lsone.f occuring when using zsymel=[y,z] Fixed problems with rs2/rs3 natural orbital iterations Increases a threshold to avoid error message in lmp2 geometry opt. Now skips ecp calculations for dummy atoms Fixed a bug for multistate rs2 with singles contraction Fixed a problem with orbital guess Fixes output of reaction path points, scales them back to the input format. Fixes bugs associated with parsing basis specifications such as sp,h,6-31g(2p) and p,h,6-31g2p, or several ecp cards in basis block fixes a memory allocation bug in locali. Caused crash on linux systems fixes restart problem on hp pa-8000 Resets dummies at the beginning of a loop which contains dummy cards. MISCELLANEOUS: -------------- New LIBMOL with most of the Br basis sets and the Cl v6z and av6z basis sets removed. These basis sets will be released at a later date. Various modifications required to port MOLPRO97 to two new platforms: a CRAY T90 with IEEE processors (such a machine does not support any FORTRAN77 compilers from Cray Research and must be compiled with Fortran90) and a HALstation (any model) running Solaris and with the Fujitsu compilers. Most of the changes are to define new machines and to delimit sections that are the same for the C90 and T90 and those that are different, and similarly for the HALstation and a typical SUN. Note that the HAL support at this stage is for 32-bit integers only, although support for 64-bit integers will be forthcoming. Other changes are to various configurations files and the build process.