40
votes
Is there a free package with robust CASSCF functionality?
OpenMOLCAS
I'm surprised that the other two answers were given without yet any mention of OpenMOLCAS yet!
There is a recent paper[1] about it for which I happen to be one of the many co-authors.
...
33
votes
What is a good programming language for matter modeling?
Julia
The answers above allude to what some call the "two-language problem". In materials science it takes the form of writing your code in Fortran for speed, and writing an interface to it ...
- 646
32
votes
What is a good programming language for matter modeling?
Fortran
A large part of materials modelling involves density functional theory and molecular mechanics. From this compilation of quantum chemistry software, the most widely used programming language ...
- 1,637
30
votes
What are some recent developments in density functional theory?
2006 (Grimme): Double hybrid functionals
The timeline of milestones you have given, includes a hybrid functional called B3LYP, which mixes a Hartree-Fock exchange functional with a GGA exchange-...
30
votes
Which Linux distribution is best for Matter Modeling?
There isn't a silver bullet for this, so in my humble opinion there isn't a "best" Linux distribution for this. Just as Kali is not "the best" for security and Scientific Linux is also not advertised ...
- 879
29
votes
What are some recent developments in density functional theory?
2015 (Sun et al.): SCAN functional
The SCAN meta-GGA functional is an extension of the popular PBE GGA [1] and the TPSS [2] and revTPSS [3] meta-GGAs, SCAN adheres to all 17 known exact XC ...
- 856
29
votes
Is there a free package with robust CASSCF functionality?
ORCA
ORCA (forum). It is fully featured, efficient, and free for academics. The input is straightforward:
...
- 1,700
25
votes
Accepted
What are the common acronyms in Materials Modelling?
I will start with acronyms for coupled-cluster, and someone else might answer with acronyms for basis sets or for functionals or for many body perturbation theory or for composite approaches or for ...
24
votes
What is a good programming language for matter modeling?
It depends on what you want to do
I'll go first. For context: I do mostly Monte Carlo simulations, especially quantum Monte Carlo. My work has focused on spin systems, using techniques like the ...
- 6,804
24
votes
What is a good programming language for matter modeling?
Python
@taciteloquence has already mentioned Python for data analysis and visualization, but let me add one more angle: automation.
Simulation nowadays often means high-throughput, automated ...
- 1,819
24
votes
What is a good programming language for matter modeling?
Julia
Okay, I have to add Julia.
Everyone is saying Fortran or Python, and I love them both, but they both have issues. Fortran is easy for a compiled language to write, but I still have ...
- 4,416
24
votes
What are some recent developments in density functional theory?
2013: Density-Corrected DFT (DC-DFT)
The goal of Density-Corrected DFT (DC-DFT) is not only to get better accuracy but also to understand and correct the true error in the functional approximation.[1,...
- 249
24
votes
What are the types of charge analysis?
Bader charge analysis
In Bader's theory of Atoms in Molecules, we partition a molecule into "atoms" which are separated from each other by surfaces of minimum charge density:
        ...
24
votes
Accepted
Supercomputers around the world
Canada: Compute Canada
Before Compute Canada (Antiquity)
Supercomputing in Canada began with several disparate groups:
1997: MACI (Multimedia Advanced Comp. Infrastructure) is formed from Alberta ...
23
votes
What are some recent developments in density functional theory?
Dispersion corrected methods (2007/2010)
Lots of answers already, I would say the main ones are covered. However, in the spirit of the question, I don't think anyone has done dispersion corrections ...
- 331
23
votes
What are the types of charge analysis?
Just to add to the discussion:
Mulliken charges are flawed in many aspects, but we know how and why, and therefore we accept its use,
since it is simple and easily computed. But very dependent on the ...
- 1,084
22
votes
What software will allow me to combine two images?
Blender
I usually do 3D images with molecules using Blender. You can export your molecule 3D model with a chemistry visualization program (such as vmd or jmol) into Blender (I usually do it using OBJ ...
21
votes
What are some recent developments in density functional theory?
2004 (Yanai et al.): Range separation
Often, the source of DFT improvement comes from Hartree-Fock as is also obvious from the answer involving double hybrid functionals. So too it is with range-...
- 4,416
20
votes
What are some recent developments in density functional theory?
1993 (Becke): Hybrid Functionals
Axel D. Becke introduced the adiabatic-connection model, which allows for mixing of DFT exchange and Fock-like exchange via the formula
$$
E_{\text{x}} = a \cdot E^{\...
- 1,698
20
votes
What is a good programming language for matter modeling?
It depends on what you want to do
I think one major question that needs to be asked is "What do you want to do?".
Develop new quantum chemistry codes? Use them more efficiently? Automate ...
- 621
20
votes
What is a good programming language for matter modeling?
It depends on what you want to do
It depends on what you want to do. As a couple of others have pointed out, many of the computer programs used in computational chemistry and theoretical solid state ...
- 928
20
votes
What are the types of charge analysis?
Hirshfeld / CM5 (Charge Model 5)
My main interest is in explaining CM5 charges, but to do that it's necessary to briefly explain what Hirshfeld charges are.
Hirshfeld charges are obtained as:
$$q_X=...
- 15.9k
20
votes
What are the types of charge analysis?
Electrostatic potential (ESP) derived charges
Note that ESP1 derived charges include ChelpG (CHarges from ELectrostatic Potentials using a Grid-based method), the Merz–Kollman (MK) 2, and the RESP (...
- 8,025
20
votes
What are the types of DFT?
CDFT: Current DFT
Current DFT is defined via the generalized Hohenberg-Kohn theorem (HKT), which extends the traditional HKT to account for the effect of magnetic fields. The generalized HKT says that ...
- 15.9k
20
votes
What are the types of DFT?
OF-DFT: Orbital-free density functional theory
Hohenberg and Kohn established that the ground state energy, $E$, of interacting electrons in a potential, $v(\mathbf{r})$, is a functional of the ...
- 1,913
20
votes
Supercomputers around the world
USA: Facilities funded by NSF
XSEDE (Extreme Science and Engineering Discovery Environment)
XSEDE (pronounced like "exceed") provides access to both computational resources and trainings on ...
- 6,804
20
votes
What are the pitfalls for new users of DFT?
Use of outdated methods
Susi Lehtola has given a good answer, to which I would add: Do not use outdated methods. The fact that B3LYP/6-31G* calculations$^1$ are fast and ubiquitous is exactly zero ...
- 1,698
20
votes
Accepted
Tools for high-throughput DFT studies?
As previously stated, arguably the most mature and widely used set of tools is currently a combination of Pymatgen, FireWorks, Custodian, and Atomate (which is built upon the prior three Python ...
- 7,451
20
votes
What software will allow me to combine two images?
VMD can load STL files in text (ASCII) format. Here's how I produced the image below:
Downloaded STL file of teapot from Wikipedia.
This STL file is in binary format, so I used MeshLab to convert it ...
- 1,961
19
votes
What is a good programming language for matter modeling?
Python
Python is definitely a good language for scientific calculation.
The syntax is very simple. It is not hard to implement some novel method and conduct preliminary tests.
The library is ...
- 3,983
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