B..9 Features that were new in MOLPRO2000
Relative to version 98.1, there are the following principal
changes and additions:
- There was a fundamental error in the derivation of the
spin-restricted open-shell coupled-cluster equations in
J. Chem. Phys. 99, 5129 (1993) that is also reflected in the RCCSD
code in MOLPRO version 98.1 and earlier.
This error has now been corrected, and an erratum
has been published in J. Chem. Phys. 112, 3106 (2000).
numerical implications of the error were small, and it is not
anticipated that any computed properties will have been significantly
- There was a programming error in the transformation of gradients
from Cartesian to internal coordinates, which in some cases resulted
in slow convergence of geometry optimizations. The error is now
- Vibrational frequencies formerly by default used average atomic masses,
rather than those of the most common isotopes, which is now the
- MCSCF second derivatives (author Riccardo Tarroni) added
(preliminary version, only without symmetry). Frequency
and geometry optimization programs are modified so that they
can use the analytic Hessian.
- New internally contracted multi-reference second-order perturbation
theory code (author Paolo Celani) through command
described in P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000).
- EOM-CCSD for excited states (author Tatiana Korona).
- QCISD dipole moments as true analytical energy derivatives (author Guntram Rauhut).
- Linear scaling (CPU and memory) LMP2 as described by
G. Hetzer, P. Pulay, and H.-J. Werner, Chem. Phys. Lett. 290, 143 (1998).
M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999).
- Improved handling of basis and geometry records. 98.1 and 99.1 dump files
can be restarted, but
in case of problems with restarting old files, add
immediately after the
file card. Also, if there are unjustified messages
coming up in very large cases about "ORBITALS CORRESPOND TO DIFFERENT GEOMETRY"
try ORBITAL,record,NOCHECK. (This can happen for cases with more than 100
atoms, since the old version was limited to 100).
- Reorganization and generalization of basis input.
Increased basis library.
- Counterpoise geometry optimizations.
- Improved running procedures for MPP machines.
Parallel direct scf and scf gradients are working.
These features are only available with the MPP module, which is
not yet being distributed.
- Important bugfixes for DFT grids,
CCSD with paging,
finite field calculations without core orbitals,
- Many other internal changes.
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