Computational Chemistry on Organic Molecules

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NMR calculations using GIAO approach and different temp. condition at B3LYP/6-31G**, results show same values in two or more calculated results.

In NMR calculation using GIAO approach and different temperature condition at B3LYP/6-31G**, results show same values in two or more calculated results. How can we overcome on this problem using...

06 July 2012 302 16 View

How can we define symmetry in calculated vibrational modes.

In some papers I have seen that a few authors define vibrational modes as a' and a''. I am not able to learn them. Please tell me how can we assign them?

06 July 2012 1,114 26 View

Can anyone provide a .gjf file for dihedral scan?

Scanning potential energy research

03 April 2012 1,403 7 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Selvakumar Jayaprakasam

is it some one can help to find a suitable programme to do DFT studies on gas phase as well as condensed phase of molecules... as well surface studies...

Immanuel Gadaczek

Crystal, VASP, GPAW, there is a zoo of programs. In your case you should check for the ASE and look which calculators (Programs) they support. Then you have a GUI for the I/O handling!