PES of excited states using Guassian ?

how to run PES (relaxed and rigid) of excited states using Gaussian ?

07 August 2018 9,438 4 View

How to calculate Franck Condon integral using Gaussian for anions/ cations say LiH+/ LiH- ?

a detailed steps would be appreciated

05 June 2018 9,458 0 View

How to optimise CI4 using Gaussian 09 ?

To optimise CI4 using Gaussian 09 i need to know what should i write in route setion and molecule speccification as a test, any basis set would suffice the purpose

09 October 2017 3,362 7 View

Normalised GTO primitives exponents and coefficients in Gaussian 03 ?

07 August 2017 3,541 2 View

Gaussian 03 Vs 09

07 August 2017 7,914 3 View

Gaussian 03/09

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...

06 July 2017 7,447 16 View

How to calculate excited states using gaussian 03/ GW09

05 June 2017 2,419 4 View

Molecular charge densities and potentail for open and closed shell molecules ?

is there any programme to calculate molecular densities and static potential ? thanks ab

07 August 2016 8,454 0 View

Radial density and electrostatic potential using gaussian 03 ?

I got gaussian 03. I am new to it as well. I want to calculate radial density and electrostatic potential for a radical. unfortunately i am not aware of commands. pl help what should i write...

07 August 2016 1,299 0 View

Gaussian 03 and Cubegen ?

can someone please send me input file for water to calculate radial density and potential using Gaussian 03? thanks

05 June 2016 4,260 2 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

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View