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MOLCAS (Read 4611 times)
Gerrit-Jan Linker
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MOLCAS
07.02.08 at 14:36:21
 
MOLCAS
 
MOLCAS is a quantum chemistry code developed by the Lund quantum chemistry group that allows studies of molecular systems using a variety of quantum chemical models ranging from SCF/DFT to coupled cluster and multiconfigurational SCF (RASSCF) with dynamical electron correlation treated with multi-reference CI or second order perturbation theory (CASPT2)
 
MOLCAS contains a set of ab initio quantum chemical programs tied together by a shell, exchanging information through files. To make a calculation with MOLCAS you need to decide which programs to use, prepare input for these programs , construct a command procedure file and submit it for batch execution.
 
MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase.  
 
It contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states.  
 
MOLCAS is especially adapted to treat systems with a complex electronic structure, where the simplest quantum
chemical models do not work.  
 
MOLCAS has effective methods for geometry optimization of equilibria, transition states, conical intersections, etc. This facilitates studies of excited state energy surfaces, spectroscopy, and photochemical processes.
 
Reference:
G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, L. Seijo, Computational Material Science, 28, 222 (2003) [10]
http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=GeneralSe arch&qid=1&SID=S2ha2MiN9NIkIKFmgCg&page=1&doc=1&colname=WOS&cacheurlFromRightClick=no
 
See also:
Molcas home page
http://www.teokem.lu.se/molcas
Molcas documentation (manuals)
http://www.teokem.lu.se/molcas/documentation.html
MOLCAS
http://en.wikipedia.org/wiki/MOLCAS
MOLCAS beginners guide
http://www.personalweb.unito.it/giovanni.ghigo/MolCAS/files/Beginner-MolCAS-User -Manual.pdf
MOLCAS hints and tips
http://www.teokem.lu.se/molcas/wsh/lectures/lecture9.pdf
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« Last Edit: 05.09.09 at 14:20:25 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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MOLCAS programs
Reply #1 - 14.02.08 at 09:22:52
 
MOLCAS programs
 
MOLCAS includes  the following programs:

  • SEWARD:  
    Program to generate one and two electron integrals.
  • SCF:
    Program to generate closed shell SCF or Unrestricted SCF wavefunctions.
  • RASSCF:
    Program to generate RASSCF wavefunctions.
  • ALASKA:
    Program to compute the first derivatives of the one and two electron integrals with respect to the nuclear positions.
  • SLAPAF:
    Program for geometry optimisation.
  • MCKINLEY:
    Program to calculate first and second order derivatives of integrals that are used for 2nd order derivatives of the energies with perturbation dependent basis sets.
  • MCLR:
    Program to calculate the response of the wavefunction and calculates related 2nd order properties.  
  • LOPROP
    Program to calculate local properties: charges, dipoles, etc.
  • GATEWAY:
    The Gateway module collects information about molecular system (geometry, basis sets, symmetry)
  • MBPT2
    Many body 2nd order  perturbation theory.

See also:
MOLCAS-7 Flowchart
http://www.teokem.lu.se/molcas/documentation/manual/node17.html
Programs
http://www.teokem.lu.se/molcas/documentation/manual/node18.html
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« Last Edit: 10.11.11 at 12:46:52 by Gerrit-Jan Linker »  

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Re: MOLCAS
Reply #2 - 09.04.09 at 07:47:50
 
Bibliography - list of publications on Molcas
 
http://www.teokem.lu.se/molcas/documentation/manual/node98.html
 
Title: MOLCAS: a program package for computational chemistry  
Author(s): Karlstrom G, Lindh R, Malmqvist PA, et al.
Source: COMPUTATIONAL MATERIALS SCIENCE   Volume: 28   Issue: 2   Pages: 222-239   Published: OCT 2003  
http://apps.isiknowledge.com/full_record.do?product=WOS&search_mode=GeneralS earch&qid=13&SID=R2kj8ApkPAhOlA8fG2c&page=1&doc=8
 
Title: 2MOLCAS as a development platform for quantum chemistry software  
Author(s): Veryazov V, Widmark PO, Serrano-Andres L, et al.
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   Volume: 100   Issue: 4   Pages: 626-635   Published: NOV 15 2004  
http://apps.isiknowledge.com/full_record.do?product=WOS&search_mode=GeneralS earch&qid=13&SID=R2kj8ApkPAhOlA8fG2c&page=1&doc=6#output_options
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« Last Edit: 09.04.09 at 08:41:00 by Gerrit-Jan Linker »  

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