EPSRC UK National Service for Computational Chemistry Software

User Area

User FAQs

User Guides

Software Introduction

Publications

Literature Citation

Service Newsletters

Quick Links

MOLDEN

MOLDEN is a pre- and post- processing program of molecular and electronic structure. It can visualise results from a variety of software packages but users should be aware that it may be necessary to specify additional options in the input files for some of these software packages in order to generate the information needed by MOLDEN. For example, Gaussian users will need to specify the options gfinput iop(6/7=3) on the command line of their Gaussian input file.

Gaussian input file

e.g.


%mem=1GB
%chk=water
#p b3lyp/6-31G** gfinput iop(6/7=3)

Water molecule

0 1
8             0        0.000000    0.000000    0.114080
1             0        0.000000    0.759700   -0.456319
1             0        0.000000   -0.759700   -0.456319

In MOLPRO, the put option can be used to generate MOLDEN files.

MOLPRO input file

e.g.


***,h2o                   !A title
memory,1,m
r=1.85,theta=104          !set geometry parameters
geometry={O;              !z-matrix geometry input
          H1,O,r;
          H2,O,r,H1,theta}
basis=6-31g**             !use Pople basis set
hf                        !closed-shell scf
optg                      !do scf geometry optimization
frequencies;
print,low,img;
put,molden,h2o.molden;
---

MOLCAS, TURBOMOLE, Dalton and ACES can also generate MOLDEN files. Please refer to the MOLDEN web site and the corresponding software's documentation for details.

MOLDEN is available on Magellan and can be accessed by using the runscript $CHEM/runmolden. For more details, please read the man page by typing: man runmolden.

Back to Graphical Visualisers & Modellers Guide