DFTB-Density function tight binding
In the original Tight binding method, parameters were obtained from empirical data. In DFTB, the parameters are fitted using DFT or ab initio calculations. Furthermore, DFTB equations derive from DFT, as one can read in several reviews.
Please, can I calculate absorption spectra within the EOM-CCSD in ORCA? Thanks
05 June 2017 4,282 2 View
What is the multiplicity of ZnS molecule (dimer) using Orca?
05 June 2016 7,243 2 View
What could be responsible for negative HOMO-LUMO gap and negative excitation level using EOM-CCSD and TDDFT?
03 April 2016 5,157 6 View
Are there any statistical methods to justify your sampling technique using SPSS or AMOS?
05 August 2024 9,153 4 View
Better ways to analyze the qualitative and quantitative data in a sequential explanatory mixed method approaches
04 August 2024 2,703 6 View
Just bounced on me. Before statistically analysing significant difference, shouldn't we see if data fits normal distribution first? Is 3 replicates enough to testify the hypothesis of normal...
31 July 2024 8,141 13 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
I am currently considering a research project focusing on a comparative analysis of starch metabolism in orchids and roses. I am particularly interested in identifying the types and quantities of...
30 July 2024 4,267 2 View
Can an analytical method's limit of quantification (LOQ) be outside its linear dynamic range, or is it always required to be within it? Please provide a thorough explanation supported by verified...
29 July 2024 7,198 9 View
Employing a pragmatic inquiry research design, looking for published research using this method, employing qualitative research data collection methods of semi-structured interview and focus...
28 July 2024 540 2 View
First, thanks for taking the time to read my puzzle 🥹! I am currently working on the methodology part of my dissertation, and I have chosen a questionnaire as the instrument for my quantitative...
27 July 2024 3,457 3 View
I know the difference between instrumental LOD and method LOD but my query is - in case of any sample whose concentration is zero or not detected by the instrumental LOD, is it possible to get...
24 July 2024 6,592 5 View
Are both ways acceptable, or is there any convention to them? Thanks.
22 July 2024 6,988 4 View