What is the Command line in Gaussian09 for TDDFT calculation in Chlroform?

I want to simulate UV-Visible spectrum of an organic compound using TDDFT in Chloroform. I have used #p CAM-B3LYP/6-31+G(d,p) TD(nstates=40) scrf=(pcm, solvent=12,read) But with the above command...

04 May 2019 2,304 1 View

How to calculate electronic scattering cross section for organic molecules?

Dear Friends, I need to calculate electronic scattering cross section for one organic molecules. I am a new one in this field and please help me. Regards Dr. Renjith Raveendran Pillai

01 February 2018 6,995 2 View

Why Gaussian09 takes too much time for frequency calculation?

07 August 2017 7,150 9 View

Can anyone please help me to do some TDDFT calculations using Gaussian09?

Dear Friends, I am planning to do some TDDFT studies of some biologically active organic derivatives. But due to lack of computational lab facility I could not run gaussian in a large scale. So...

07 August 2016 706 3 View

Why electrical susceptibility is a second order tensor?

Dear friends, I want to know why electrical susceptibility is a second order tensor instead of third order or higher? Please help me to find an answer.

05 June 2016 2,446 3 View

Why optimized dihedral angles of an organic compound show large deviation from XRD values ?

Dear Friends, I have optimzed a chalcone derivative using DFT/B3LYP method using different basis sets. The structural parameters of the optimized geometry show large deviation from the XRD values....

05 June 2016 8,308 3 View

What is the multiplicity and charge when a molecule is doubly protonated?

Dear Friends, I have to find out the value of multiplicity for a protonated molecule. To study the effect of protonation in the geometrical parameters, I have optimized my molecule in the ground...

04 May 2016 5,399 4 View

Why autodock shows the message " I'm sorry; I can't find or open "protein.F.map" ?

Dear Friends, I have tried to do some docking using Autodock4. My molecule contains ligand_types A C F NA Cl OA N . I can run autogrid. But it does not generated F.map. So when I run Autodock, it...

04 May 2016 8,219 2 View

When i open output file in Gaussview, before opening it is showing me a warning window which shows "Unable to orient dipole derivatives ". Why?

Hi, Anyone please help me to solve this problem. when i open output file in Gaussview, before opening it is showing me a warning window with this text "CConnectionGLOG::Orient_Dipole_Derivative0...

03 April 2016 499 1 View

Why bonds breaks after the optimization in Gaussian09?

I was trying to optimize a molecule using DFT/b3lyp in Gaussian. But after the optimization, it was found that some bonds are missing from the molecule in the optimized structure. And also in...

03 April 2016 6,259 5 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 June 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

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

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

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

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View