A molecule in D infinity point group like CO2. i need to work in D2H
how can i run using Gaussian 03 to obtain coordinates and other parameters in D2h point group sym
similarly C infinity in other abelain group
thanks
GaussView’s point-group symmetry feature allows you to increase the symmetry of your molecules from D to D2h
Dr Majid, I tried...but i dont see any option in gauss view where i can increase the symmetry of a molecule.
though i could see Point group, but it only gives C1 option ? Pl orrect me
thank you
Dear Anand
There is a short way that you can do that
but explanation via this link a little bit is difficult
step 1
Look at to geometries of CO2 molecule there are some bonds angles and torsion
step 2
For the two CO bonds in the CO2, there are not completely equal mathematically
but there are equal physically, as the point group and related character table feels the data mathematically
so they must be changed a little bit
and the Dihedrals must be completely 180.0 or 0.0
-180.0 is also acceptable
The character table of D2h has 8 elements including 1 E and 3 C2 and 3 zigma sheet
and i
so there are 8 Ir-reduce representation including A1g, B1g, B2g, B3g, Au, B1u,B2u,B3u
if you correct the bonds and angles and torsion mathematically in the input file
after running the input file in the Gaussian the above Ir-reduce representation
will be appear in the output file
If you need more Dihedral even angles data the Dummy atoms (X) can be defined
this method can be used for any molecules including any point groups
7may I request you to send a input file for CO2. I am new to Gaussian.
Dr Majid
I have both attached input n output file.
i am sure some error in input file. the input geometry if of CO2 in its ground state. i being new to Gaussian and so not so familiar with working and commands of Gaussian.
I will be obliged Dr Majid
regards
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