New AMSOL avail. from QCPE

From: <mg37501 # - at - # sk.msc.edu>
Subject: New AMSOL avail. from QCPE
Date: Sun, 7 Aug 94 14:45:45 CDT
 The following announcement for version 4.5 of AMSOL will appear
 shortly in QCPE Bulletin, Volume 14, page 55 (1994). The code is
 immediately available from QCPE (non-profit, of course).
 NEW VERSION ANNOUNCEMENT: AMSOL-version 4.5
    A new version of AMSOL, version 4.5, is now available.  This is
 a revision of version 4.0, for which the reference is QCPE
 Bulletin, Volume 13, page 78 (1993).  The new version will be
 cataloged by QCPE as program 606-version 4.5.  QCPE received
 version 4.1 in June and distributed that version in June and July.
 QCPE received version 4.5 in early August and began distributing
 it immediately.  To determine whether you need to or wish to
 update your version, consult the version number in your current
 copy as well as the following summary of major revisions and
 enhancements in recent versions of AMSOL:
 3.0 -- First version with SM2 and SM3 solvation models.
 3.0.x -- Bug fixes.  Improved portability.
 3.5 -- Improved efficiency in the original algorithm for
 calculating solvent-accessible surface areas (SASAs).  A new
 option (GEPOL) for calculating SASAs.  Flexibility options
 allowing precision vs. computer-time tradeoffs in SASA
 calculations.  More convenient user control of dimensions.
 3.5.x -- Bug fixes.
 4.0 -- A new option (ASA) for analytic calculation of SASAs.  Two
 new options for convergence strategies for gas-phase and aqueous
 SCF calculations.  A new option to use the GEPOL algorithm to
 calculate molecular volume.
 4.0.x -- Bug fixes.
 4.1 -- The SM2.1 model is added.  This model uses the force
 trapezoid algorithm for radial integrations in the dielectric
 screening algorithm; this algorithm is faster and more stable,
 improving SCF convergence.  New options for external input of
 atomic charges and/or solvation parameters.
 4.1.1 -- Minor bug fixes.
 4.5 -- A new option is added for calculating class IV atomic
 charges of gas-phase molecules by the CM1A and CM1P models.  These
 models are based on a new semiempirical approach that provides
 meaningful atomic charges (comparable in accuracy to MP2/6-31G*
 electrostatic fitting charges) with computational effort
 essentially equivalent to the cost of an AM1 or PM3 calculation.
    The reader should be alerted to the significant speedups in
 recent versions.  The following table gives typical speedups of
 version 4.5 relative to version 3.0.1 (all timings are for runs
 including geometry optimization in aqueous solution; each column
 is separately normalized):
                           Unix workstation   Cray supercomputer
 version 3.0.1, SM2 or SM3        1                     1
 version 4.5, SM2 or SM3         26                     5
 version 4.5, SM2.1              30                     7
    An updated program description for version 4.5 is given on the
 following pages (not included in this e-mail post).
    The authors of AMSOL expect to have SM4 solvation models
 available for both aqueous and alkane solvents (all noncyclic
 alkanes, pentane through heptadecane) in a later version of AMSOL,
 probably in version 5.  These solvation models are being
 parameterized using the new charge models.