Summary of the main features of Cadpac

SCF calculations

1. RHF, ROHF, UHF and GRHF scf types.  
   The SCF routines automatically choose in-memory
   algorithms for small cases, direct algorithms
   for large cases , and a conventional supermatrix form
   for intermediate cases.
2. Analytic gradients for all SCF types.
3. Analytic force constants for RHF, ROHF and GRHF
   Numerical force constants for UHF
4  Location of stationary points (minima and
   transition structures)
5. The usual sort of properties, ie multipole
   moments ,  distributed multipole analyis,
   polarisabilities, magnetisabilities,
   NMR shielding constants (LORG algorithm), infra-red
   intensities, Raman intensities, VCD intensities,
   frequency dependent polarisabilities and
   hyperpolarisabilities, excitation energies by RPA method,
   dispersion coefficients,
   effects of external fields, field-gradients and lattices.
   Some of these properties are 
   available for closed-shell systems only

Møller-Plesset Calculations

1. Closed-shell and open-shell energies and gradients.
   The open-shell cases can be either UHF or ROHF.   
   Energies are available for MP2, MP3 and MP4, gradients
   only for MP2 and MP3.  The MP2 routines adopt a direct (or
   semi-direct) approach for large cases.

2. Analytic force constants, dipole moment derivatives
   and polarisabilities for closed-shell MP2 cases. 
   Open shell force constants by finite difference.

3. Geometry optimisations etc.

4. Properties : primarily charges and multipole moments, and
                polarisabilities.

Other correlated calculations

1. Closed shell energies for :

   CISD, CEPA, ACPF, QCISD, QCISD(T), CCD, BD and BD(T)

2. Analytic gradients for BD and BD(T)

Density Functional Theory

  Closed-shell and open-shell (ROHF or UHF equivalents)
  energies and analytic gradients. 
  The energies and gradients are either 'conventional' or
  'direct' in the same way as the SCF programs.


   The DFT calculations can use either LDA or non-local
   functionals (B-LYP, B-P86, B-P91).  In addition various
   hybrid functionals including partial SCF exchange eg B3LYP
   and B3P91. The energies and gradients
   are evaluated to high precision, with gradients
   that are the exact derivatives of the potential energy
   surface.  Geometry optimisations can be done. Force
   constants are currently either by finite difference, or
   analytically (not not cases can be done analytically as yet).
   Symmetry (where available) is used in all calculations.
   The usual range of 1-electron properties are available.
   Polarisabilities, infra-red intensities etc are available
   for local and non-local DFT (though not for all functionals
   yet). Magnetic properties (NMR shielding) are also available. 

Additional features recently added

1) Intermolecular perturbation theory (IMPT)

2) Distributed multipole moments and polarisabilities
   by numerical integration
3) Distributed polarisabilities by the LeSueur-Stone
   algorithm

4) Frequency dependent polarisabilities using DFT

 5) Excitation energies using DFT

 6) The HCTH, B97-1, PBE and PBE0 functionals.

 7) Excited state gradients using DFT

Downloads

For a limited period, free of charge:
Silicon Graphics Origin series etc.
IBM RS6000 series
Compaq / DEC Alpha series
Look here 

Further Information
Contact Aron Cohen by email: ajc54@cam.ac.uk.