MOLDEN: a pre- and post- processing program
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MOLDEN: a pre- and post- processing program for molecular and electronic structures. Interfaced via program output. Gaussian GAMESS-US GAMESS-UK MOPAC, AMPAC. Interfaced via Molden Format. MOLPRO ACESII MOLCAS JAGUAR ADF DALTON HONDO CADPAC. Molecular Builder/Editor.

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MOLDEN: a pre- and post- processing program

for molecular and electronic structures


Interfaced via program output
Interfaced via program output

  • Gaussian

  • GAMESS-US

  • GAMESS-UK

  • MOPAC, AMPAC


Interfaced via molden format
Interfaced via Molden Format

  • MOLPRO

  • ACESII

  • MOLCAS

  • JAGUAR

  • ADF

  • DALTON

  • HONDO

  • CADPAC






Molden calculates
Molden Calculates

  • Electron Density:

    • Molecular Density

    • Molecular minus Atomic Density

  • Laplacian of the electron density

  • Electrostatic Potential (ESP)

  • Multipole Moments

  • Charges and Multipoles fit to ESP

  • Mulliken charges, molecular dipole










Graphical output formats
Graphical Output Formats

  • Xwindows

  • Postscript

  • OpenGL, VRML

  • PovRay

  • Tek4010, HPGL etc.


Postscript

Contour Plot of Difference Density of H2O2



Interface to tinker MM3 force field

Interface to the Xtinker crystal

minimizer

Edit Cell Parameters and

Spacegroup



Interactive manipulation of Atom Types

Interface to Tinker Protein Force Fields




Publications
Publications

  • QCPE: 619MOLDEN: A Portable Electron Density Program

  • Published in the Journal of Computer-Aided Molecular Design:

    • Molden: a pre- and post- processing program for molecular and electronic structures

    • The effect of isodensity surface sampling on ESP derived charges and the effect of adding bondcenters on DMA derived charges.


Molden url s
Molden URL’s

  • The Molden Home Page

    • http://www.cmbi.kun.nl/~schaft/molden/molden.html

  • Molden VRML orbital/electron density service

    • http://www.cmbi.kun.nl/~schaft/molden/moldenservice.html


Molden in web courses publications
Molden in Web Courses/Publications

  • Web Tutorials in Chemistry (WETCHE,CMBI)

  • Introduction to Computational Chemistry (Frank Jensen)

  • Practical Exercises in Quantum Chemistry (ETH)

  • Scientific Visualization for Computational Chemistry (ACS)

  • Computerchemische Methoden in der Physikalischen Chemie (Jena)

  • Commodity Cluster Computing for Computational Chemistry (Adelaide)


Roundup
Roundup

  • Molden is free for the academia

  • 3000 registered users


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