Subject: Questionaire about quantum chemistry ab initio programs

From: Isaiah Shavitt <[email-masked]>
Date: Tue, 21 Dec 1993 17:59:18 -0500

To originators and distributors of quantum chemistry ab initio programs:

At the invitation of the Annual Review of Physical Chemistry, we
have been writing a survey of ab initio quantum chemistry programs.
The survey is limited to ab initio programs, and is expected to 
cover only widely distributed packages, including programs 
distributed free and those sold commercially, but will not cover 
programs used mostly by their originators and their friends.

The survey will not try to compare the speed at which different 
programs run, because such comparisons are strongly affected by the 
choice of problems and computer systems.  Instead, it will focus 
on the capabilities of the different packages and their distinctive 
features.

As input for that survey, we are asking originators and distributors
of ab initio quantum chemistry packages to respond to the following 
questionaire about their packages.  The responses will help ensure 
the accuracy of the information about each package that will appear
in the survey.  Your answers need not be limited to short responses 
to the questions asked.  You may elaborate upon your answer or, if 
the question is not relevant or not framed appropriately for the 
context of your programs, you may ignore it or provide the relevant 
information in an alternative form.  Even a partial response will be
better than no response at all.  Your help will be acknowledged in 
the published survey.

Please send your response by e-mail to [email-masked]
or by mail or fax to I. Shavitt at the address listed at the end
of this message.  A very early response will be greatly appreciated
and will help us meet the submission deadline.

     QUESTIONAIRE ABOUT AB INITIO QUANTUN CHEMISTRY PROGRAMS

0.  NAME

0.1.  Please provide the name (and version, if appropriate) of your
      package.

0.2.  Name of the respondent to this questionaire (with address,
      e-mail address, and telephone number, please).

1.  BASIS SETS

1.1.  What types of basis sets can your program use?
      (STO, GTO, CGTO = contracted GTO, etc.)

1.2.  If CGTO, does it handle general contractions (without having 
      to repeat shared primitives)?

1.3.  If GTO/CGTO, does it use Cartesian Gaussians, spherical
      harmonic Gaussians (in real form), or both (or arbitrary
      linear combinations of Cartesian Gaussians)?  (This question
      pertains, e.g., to the ability to use 5 or 6 components for
      d functions, 7 or 10 for f, etc.)

1.4.  What is the limit, if any, on the l-values of your basis 
      functions (d, f, g, etc.)?

1.5.  Are collections of basis sets included in the program, and
      can the user add to these collections?

1.6.  Are there other specific or distinctive features about basis
      set capabilities in your programs?

1.7.  Are there specific limits (independent of a particular 
      computer's capacity) on the number of basis functions, the 
      number of primitives per CGTO, total number of primitives, etc.?

2.  INTEGRALS CALCULATION

2.1.  Does your package have its own original integrals program, or
      does it use an independently developed program, and if the
      latter, what is its name (and version, if appropriate)?

2.2.  Please identify the computational algorithm(s) used in the
      integrals program (e.g., McMurchie-Davidson, PRISM, etc.).

2.3.  Does your integrals program take advantage of spatial symmetry, 
      and if so, by what mechanism and for which point groups?

2.4.  Are the integrals provided over atomic basis functions or over
      symmetry-adapted combinations of atomic basis functions?

2.5.  In what forms can the geometry data be provided to the program
      (Cartesian coordinates, Z-matrix, etc.)?

2.6.  Can effective core potentials be used, including relativistic
      effective core potentials?

2.7.  What is the format of the integrals file (labeled lists,
      supermatrix)?

2.8.  To what extent can integrals be reused?

2.9.  Are there any distinctive features or limitations for integrals
      calculation in your program?

3.  WAVE FUNCTION MODELS

3.1.  Self-Consistent Field (Hartree-Fock) capabilities:

3.1.1.  Which SCF (HF) models are implemented (RHF, UHF, ROHF, etc.)?

3.1.2.  In ROHF, what types of open-shell configurations can be handled?

3.1.3.  Does the SCF program take advantage of symmetry, and if so,
        for which point groups?

3.1.4.  Which convergence-acceleration methods are provided (DIIS etc.)?

3.1.5.  Can user-supplied starting guesses be used?

3.1.6.  Can the SCF calculations be restarted?

3.1.7.  Are there "direct SCF" capabilities?

3.1.8.  Can the SCF solution be tested for stability?

3.1.9.  Are there specific limits (independent of a particular 
        computer's capacity) on the size of the molecules or basis
        sets that can be handled?

3.1.10. Are there other specific or distinctive features about SCF
        capabilities in your programs?

3.2.  Multiconfigurational SCF capabilities:

3.2.1.  Which, if any, MCSCF models are implemented (CASSCF only, or
        more general choices of configuration)?

3.2.2.  Does the MCSCF program take advantage of symmetry, and if so,
        for which point groups?

3.2.3.  Which method(s) are used for MCSCF wave function optimization?

3.2.4.  Can user-supplied starting guesses be used?

3.2.5.  Can MCSCF calculations be restarted?

3.2.6.  Are there specific limits (independent of a particular 
        computer's capacity) on the number of configuration state
        functions or occupied orbitals in your MCSCF program?

3.2.7.  Are there other specific or distinctive features of the
        MCSCF capabilities in your program?

3.3.  Configuration interaction capabilities:

3.3.1.  Which, if any, CI models are implemented?  This covers 
        levels of excitation (CISD, etc.), reference space (single- 
        or multireference), orbital basis (RHF, UHF), or other 
        relevant features, such as internal contraction.

3.3.2.  In the multireference case, are there limitations on the
        choice of the reference configurations (e.g., arbitrary,
        or restricrted to an "active space" or to CAS)?

3.3.3.  Is the CI expansion in terms of determinants, spin-adapted
        configurations, spin-and-symmetry-adapted configurations
        (configuration state functions, CSF), or other?

3.3.4.  If spin-adapted configurations are used, what is the 
        spin-coupling mechanism (projection operators, bonded
        functions, symmetric group, unitary group, etc.)?

3.3.5.  If the configurations are symmetry-adapted, which point 
        groups can be treated?

3.3.6.  Can user-supplied starting guesses be used?

3.3.7.  Can CI calculations be restarted?

3.3.8.  Which size-consistency corrections (Davidson, Pople, etc.), 
        if any, are available?

3.3.9.  What is the basic method used in the CI program (many-body
        formalism, Slater-Condon rules, unitary group, etc.)?

3.3.10. Is the approach "direct CI", "conventional CI", or either?

3.3.11. Please describe configuration selection capabilities, if any.

3.3.12. Are there specific limits (independent of a particular 
        computer's capacity) on the on the size of the CI calculations
        (number of reference configurations, total number of
        configurations, number of active orbitals, etc.)?

3.3.13. Are there other specific or distinctive features of the CI
        capabilities in your program?

3.4.  Single-reference perturbation-theory methods:

3.4.1.  Which types of perturbation-theory calculations (Rayleigh-
        Schroedinger, Brillouin-Wigner, etc.), if any, are implemented?

3.4.2.  Which orbital partitionings (Moller-Plesset, Epstein-Nesbet,
        etc.) are available?

3.4.3.  What is the implementation method (many-body, configuration-
        based)?

3.4.4.  Which types of reference function and orbital bases (RHF, UHF, 
        ROHF, arbitrary, etc.) can be used?

3.4.5.  Which orders of PT are implemented for each of the available
        models?

3.4.6.  Is spatial symmetry utilized for each of the orders and models,
        and for which point groups?

3.4.7.  Is "direct" calculation (without integrals storage) available
        for MP2 or any other MBPT model?

3.4.8.  Are there other specific or distinctive features of the PT
        capabilities in your program?

3.5.  Single-reference coupled-cluster method:

3.5.1.  Which coupled-cluster models (CCD, CCSD, QCISD, CCSD(T), etc.),
        if any, are implemented?

3.5.2.  Which types of reference function and orbital bases (RHF, UHF,
        ROHF, etc.) can be used for each of the available models?

3.5.3.  Is spatial symmetry utilized for each of the available models?

3.5.4.  Are there other specific or distinctive features of the CC
        capabilities in your program?

3.6.  Multireference methods:

3.6.1.  Are there any multireference PT or CC models available in your
        programs?

3.6.2.  If yes, please provide a brief description and/or references
        for these models.

3.7.  Coupled-pair approximations:

3.7.1.  Which coupled-pair approximations (CEPA, CPF, ACPF, linearized
        CC, etc.), if any, are available in your programs?

3.7.2.  Which of the available methods can be used in a multireference
        context?

3.7.3.  Are there any specific aspects or distinctive features of the
        coupled-pair approximations in your programs?

3.8.  Other models:

3.8.1.  Are there any other wave function models, such as valence-bond,
        GVB, equations-of-motion, implemented in your programs?

3.8.2.  If yes, please provide a brief description and/or references.

4.  DERIVATIVES, GEOMETRY OPTIMIZATION AND VIBRATIONAL FREQUENCIES

4.1.  Please specify the level of analytical energy derivatives
      (gradients, Hessians, etc.) available for each model in your 
      programs.

4.2.  To what extent is symmetry utilized in the calculation of the
      analytical energy derivatives in each case?

4.3.  For which models, if any, is automatic geometry optimization
      available in your programs, and which level of analytical
      derivatives is used in each case?

4.4.  Can transition states be optimized, at which level, and by
      which approach?

4.5.  Can selected geometry parameters be frozen in geometry
      optimization?

4.6.  For which models, if any, is automatic calculation of harmonic
      vibrational frequencies available in your programs, and which
      level of analytical derivatives is used in each case?

4.7.  Does the program provide a description of the normal coordinates?

4.8.  Can anharmonic vibrational frequencies be obtained?

4.9.  To what extent can symmetry be used in geometry optimization
      and frequency calculation in each model?

4.10. What are the restart capabilities in geometry optimization and
      frequency calculation?

4.11. Are there any important limitations on analytical derivatives
      calculation, geometry optimization, and frequency calculation 
      in your programs?

4.12. For which models can IR and/or Raman intensities be computed?

4.13. Are there other specific or distinctive features relating to
      energy derivatives, geometry optimization, and vibrational 
      frequencies in your programs?

5.  OTHER PROPERTIES

5.1.  Which first-order electronic properties (operator expectation
      values), if any, are available for each model in your programs?

5.2.  Which second-order electronic properties, if any, are available
      for each level in your program?

5.3.  If second-order properties are available, are they calculated 
      by finite differences, analytical derivatives, or perturbation
      series?

5.4.  Please describe any facilities for the treatment of relativistic 
      effects, including spin-dependent operators, and/or relativisitic
      calculations.

5.5.  Are there other specific or distinctive features relating to
      properties calculation in your programs?

6.  OTHER CAPABILITIES

6.1.  Please describe briefly any other capabilities or distinctive
      features (e.g., solvation) in your programs (please provide 
      references, if appropriate).

7.  HISTORY AND REFERENCES

7.1.  A short history of the origin and evolution of your programs
      (with, or in the form of, a list of references) would be 
      appreciated.  The references requested here are specifically
      to the programs, rather than the methods; references to methods
      are requested in Question 7.3.

7.2.  What is the proper citation of your programs in the literature 
      (i.e., a reference to be cited by a user in a publication based 
      on the programs)?  (A citation for the latest version would
      be sufficient.)

7.3.  A list of your favorite references for the methods used in
      your programs whould be helpful.

7.4.  If you wish, you may provide here selected references to
      applications which illustrate the capabilities and performance
      of your programs.

7.5.  Can you provide any information on the extent of the distribution
      and use of your programs?

8.  AVAILABILITY

8.1.  How can a potential user obtain your programs (from a program
      exchange, such as QCPE or CPC, direct from the authors, by ftp,
      or other means)?  Please provide program number, if applicable,
      appropriate mail or e-mail addresses, phone numbers, etc.

8.2.  Is there a payment for the programs, and if so, is it primarily
      to cover the cost of providing the copy, etc., or are commercial 
      fees charged?

8.3.  In what form is the documentation provided (on line, manual,
      etc.)?

8.4.  What help facilities, if any, are available?

8.5.  Which computers/operating systems can run your programs?

8.6.  Do you provide the source code?

8.7.  Which programming languages (Fortran, C, assembler) are used?

8.8.  Can a potential user easily port the programs to a different
      computer/operating system?

8.9.  Are parallel versions of your programs available or under 
      development, for which machines, and using which approach
      (message passing, parallel Fortran extensions, etc)?

8.10. Are there graphical interfaces or other user interfaces 
      available for user interaction with the programs, including
      input preparation and/or output analysis?

8.11. Are there other aspects of the availability and porting of the 
      programs that you would like to describe? 

9.  OTHER

9.1.  Is there any other information or comments you would like to
      provide?

-----------------------End of Questionaire ------------------------

Thank you very much for your participation.

Isaiah Shavitt, Department of Chemistry, Ohio State University,
                Columbus, OH 43210-1173
                e-mail:  [email-masked]
                Phone: 614-292-1668   Fax: 614-292-1685

Janet Del Bene, Department of Chemistry, Youngstown State University,
                Youngstown, OH 44555
                e-mail:  [email-masked]
                Phone: 216-742-3466   Fax: 216-742-1579

Jan K. Labanowski, Ohio Supercomputer Center, 1224 Kinnear Road,
                Columbus, OH 43212-1163
                e-mail:  [email-masked]
                Phone: 614-292-9279