I am looking for the analytical derivative algorithms which are accessible in quantum chemistry,
If in g09 or Gamess the harmonic approximation used to make analytical terms for energy derivatives?
The component of the matrix is simply the second order derivative of energy with respect to the nuclear coordinate or internal coordinate
I am wondering what is the strategy to determine first excited state in the case of small oscillator strengths. For instance, assume that I have solved Casida equation for a molecule and all 20...
03 April 2017 3,045 2 View
I need comparative data about pi-electron distribution over benzimidazole and bipyridine groups. Is there any simple way to calculate it? Furthermore, if the above character will change when we...
05 June 2014 8,683 3 View
I did a excited state calculation with GAMESS by adding tdprt=.true. which writes some properties of the excited state in output (for example, the dipole moment.) Now, I'd like to know about...
03 April 2014 1,375 1 View
Dear GAMESS users. As far as I know, the C-PCM model, calculates the surface charge for a conductor continuum, and then re-normalize it with f=(epsilon-1)/(epsilon+k). If there is any way to...
31 December 2013 2,933 0 View
Acetonitrile in GAMESS. I want to do DFT calculation including PCM model in Gamess, but I have problem to define that as a solvent. As my best knowledge, there is many solvents in DMS table but I...
09 October 2013 9,493 1 View
I want to do ab-initio calculation for an organic D-pai-A dye in presence of a solvent, and this molecule has a cyanoacetic group as an anchoring group, I am not sure about its neutral or anion...
09 October 2013 5,894 15 View
I want to calculate UV/Vis for an organic dye, and I found that increasing the "nstates" in tddft calculations, changes the value of first excitation energy, for example when I change nstate from...
09 October 2013 673 5 View
Please consider the adsorption of some organic molecules at the surface of semiconductor. Can the dipole dipole interaction between the adsorbent molecules affect the surface coverage or...
06 July 2013 8,381 2 View
Usually, fwhm considered about 3000 cm-1 in many papers, but this is a very big number in comparison with the corresponding value for Gaussian broadening, in text books--it is about 0.05 cm-1 for...
05 June 2013 10,096 4 View
Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...
09 August 2024 7,615 1 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
I am Looking for a Science Journal with good impact factor and low publication cost to publish a review paper. Your suggestions would be appreciated.
06 August 2024 6,796 3 View
What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...
06 August 2024 1,896 1 View
Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...
04 August 2024 8,997 1 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Any idea about 'International Research Journal of commerce , arts and science? Is it a UGC listed journal? Kindly advice
04 August 2024 7,367 3 View
As authors and academic writers, we usually prepare our manuscript using our own resources. We submit these manuscripts to scientific Journals for peer review and publication sometimes at a fee....
03 August 2024 7,304 2 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View