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. ...
Nike Dattani's user avatar
  • 34.7k
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: ...
schneiderfelipe's user avatar
27 votes
Accepted

Is ARM64 the next big thing?

It depends on what chips datacenters are using. If large data centers switch over to ARM-based processors, scientific computing will follow. Since most of our software is open source (or not far from ...
taciteloquence's user avatar
25 votes

What is a good replacement for Gaussian?

ORCA Official website: https://orcaforum.kofo.mpg.de/app.php/portal What is ORCA? ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure ...
Jack's user avatar
  • 14.9k
24 votes

What is a good replacement for Gaussian?

OpenMOLCAS MOLCAS is now in it's 5th decade! The first version was written in the 1980s by the group of Bjorn Roos, one of history's giants in quantum chemistry. It can do many of the things most ...
Nike Dattani's user avatar
  • 34.7k
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 ...
Alessio Valentini's user avatar
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 ...
WaterMolecule's user avatar
19 votes

What software will allow me to combine two images?

GIMP Whereas Adobe Photoshop has become so famous as a photo editing software, that we often use the term "photoshopped" to describe an image that's been edited, it is very expensive and ...
Nike Dattani's user avatar
  • 34.7k
19 votes
Accepted

Which image format is best to use in a scientific paper?

For scientific papers in matter modeling, I always use vector graphics (e.g. .eps, .pdf, or ...
Nike Dattani's user avatar
  • 34.7k
18 votes

Is there a free package with robust CASSCF functionality?

PySCF Personally I would use pyscf, its not the most efficient or user friendly but it's free.
Raz Jugovic's user avatar
17 votes

What software is available to do molecular dynamics on Windows?

LAMMPS LAMMPS provides pre-compiled Windows binaries. You can download them here.
lr1985's user avatar
  • 466
17 votes

Is there a free package with robust CASSCF functionality?

NWChem NWChem is a commonly use quantum chemistry software package with CASSCF included. NWChem is free, as in both free coffee and free speech. It is under ECL-2.0. It is written in FORTRAN (in case ...
Y. Zhai's user avatar
  • 1,134
17 votes

Is ARM64 the next big thing?

I'd expect that x86_64 will remain the architecture of choice for computing throughput for quite a while, and that there might even be a way to deliberately re-enable the Spectre/Meltdown ...
Simon Richter's user avatar
17 votes

What is a good replacement for Gaussian?

Psi4 Psi4 is a fully open-source quantum chemistry package that is gaining a lot of interest in my community (computational) combustion chemistry. Here is the manual for the latest release: it has ...
DoctorSoup's user avatar
16 votes
Accepted

How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python

SlowQuant In your question from 2015, you mentioned PyQuante and PySCF, but I saw no mention of SlowQuant in the question or in the multiple answers. I see that while writing this, someone else ...
Nike Dattani's user avatar
  • 34.7k
16 votes

How to "get my feet wet" in Density Functional Theory by simulating a water molecule using Python

If you're set on using Python here are some options. I haven't used these codes so I can't speak to their ease of use. PyQyante PyQuante is a suite of programs that can not only do DFT but also ...
Kevin J. May's user avatar
  • 3,121
16 votes

What is a good replacement for Gaussian?

GAMESS For many researchers, GAMESS is the "natural" substitute for GAUSSIAN. Developed and maintained by the group of prof. Gordon (also a banned GAUSSIAN user, see image below). Official ...
Camps's user avatar
  • 22.9k
16 votes

How should I organize and keep track of a huge number of calculations systematically?

Several computational workflow managers try to address exactly this problem in materials modeling. Besides helping orchestrating complex simulation workflows, they keep track of all the simulations (...
Kevin Jablonka's user avatar
15 votes

Visualizing MD generated electron density cubes as trajectories

Jmol is completely capable to do what you want. It reads cube file format and works with scripts. Take a look at this link related to making movies. The idea is: ...
Camps's user avatar
  • 22.9k
15 votes

What software will allow me to combine two images?

Adobe Dimension Adobe dimension is the premier paid software for 3-dimensional design. It can read in STL files and give them a texture, and incorporate the light source from the background light. The ...
Cody Aldaz's user avatar
  • 7,997
15 votes

How to create a lookup table of ϵ and σ values for Lennard-Jones Potentials?

Lennard-Jones combining rules Most force fields define a single σ and ε for each atom and calculate them for combinations using Lorentz-Berthelot combining rules. These rules specify a arithmetic mean ...
WaterMolecule's user avatar
15 votes
Accepted

How can I learn LaTeX?

As a gentle, free (as in free beer and as in free speech) on-line introduction, I would recommend learnlatex.org. At the start, you choose one of currently eight languages (Catalan, German, English, ...
Buttonwood's user avatar
  • 1,579
14 votes

Is there a free package with robust CASSCF functionality?

BAGEL The code is available through GitHub[1] and has been described in WIRES.[2] The main advantages of BAGEL is that it has better memory and parallelization than MOLPRO. For example, MOLPRO (not ...
Cody Aldaz's user avatar
  • 7,997
14 votes

How can we calculate the Gibbs free energy from first principles?

To extend your 0K energies to finite temperature, you essentially need to add up the different sources of entropy. Some examples as reviewed by Hickel et al. [1]: Vibrational entropy (usually split ...
Brandon Bocklund's user avatar
13 votes

What software is available to do molecular dynamics on Windows?

Run any Linux program on WSL (Windows Subsystem for Linux) One interesting alternative is using the Windows Subsystem for Linux (more info at: https://docs.microsoft.com/en-us/windows/wsl/install-...
Ivan's user avatar
  • 879
13 votes

What software is available to do molecular dynamics on Windows?

GROMACS Instructions for installing GROMACS on Windows (even if you don't want to use Cygwin!) are here. Advantages: Free, and open-source. Long history: First released in 1991, based on an earlier ...
Nike Dattani's user avatar
  • 34.7k
13 votes

Is ARM64 the next big thing?

Any code that does not have core parts written in machine level code (assembly) is going to be portable to arm64 straight away; you just have to recompile the program. This is the whole point of ...
Susi Lehtola's user avatar
  • 18.4k
13 votes

Which image format is best to use in a scientific paper?

Complementary to the answer given by Nike Dattani with focus on file format, I would like to draw your attention to how you present the content visually in photos, schemes and diagrams known as ...
Buttonwood's user avatar
  • 1,579
13 votes

How can I learn LaTeX?

I personally started with "The Not So Short Introduction to LaTeX", a PDF file that should come with most LaTeX distributions under the name "lshort.pdf". The document claims that ...
wzkchem5's user avatar
  • 9,376
13 votes

DFT code for simulating thousands of atoms in a supercell

ONETEP https://www.onetep.org/ is a linear-scaling DFT code suitable and efficient for such large simulations. The main purpose of it, in the first place, was to lower the computational cost of ...
Sha's user avatar
  • 490

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