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New features of MOLPRO2002

Relative to version 2000.1, there are the following principal changes and additions:

  1. Modules direct and local are now included in the base version. This means that integral-direct procedures as described in
    M. Schütz, R. Lindh, and H.-J. Werner, Mol. Phys. 96, 719 (1999),
    linear-scaling local MP2, as described in
    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),
    G. Hetzer, M. Schütz, H. Stoll, and H.-J. Werner, J. Chem. Phys. 113, 9443 (2000),
    as well as LMP2 gradients as described in
    A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. Phys. 108, 5185 (1998)
    are now available without special license. The linear scaling LCCSD(T) methods as described in
    M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001),
    M. Schütz and H.-J. Werner, Chem. Phys. Lett. 318, 370 (2000),
    M. Schütz, J. Chem. Phys. 113, 9986 (2000)
    will be made available at a later stage.

  2. QCISD gradients as described in Phys. Chem. Chem. Phys. 3, 4853 (2001) are now available.

  3. Additional and more flexible options for computing numerical gradients and performing geometry optimizations.

  4. A large number of additional density functionals have been added, together with support for the automated functional implementer described in Comp. Phys. Commun. 136 310-318 (2001).

  5. Multipole moments of arbitrary order can be computed.

  6. Further modules have been parallelized, in particular the CCSD(T) and direct LMP2 codes. The parallel running procedures have been improved. The parallel version is available as an optional module.

  7. The basis set library has been extended.

  8. Some subtle changes in the basis set input: it is not possible any more that several one-line basis input cards with definitions for individual atoms follow each other. Each new basis card supercedes previous ones. Either all specifications must be given on one BASIS card, or a basis input block must be used. BASIS,NAME is now entirely equivalent to BASIS=NAME, i.e. a global default basis set is defined and the variable BASIS is set in both cases.

  9. Pseudopotential energy calculations can now be performed with up to $i$-functions, gradients with up to $h$-functions.

  10. Many internal changes have been made to make MOLPRO more modular and stable. Support has been added for recent operating systems on Compaq, HP, SGI, SUN, and Linux. The patching system has been improved.



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