Which is the best free quantum chemistry calculation software program?
I think Gaussian has a famous and overwhelming share of quantum chemistry calculation software programs, but it costs a few million yen lightly.A world where even cheaper ones start at hundreds of thousands of yen.The threshold is too high for an amateur like myself to start with interest.
I investigated a free software program that can perform quantum chemistry calculations, especially DFT (density functional theory) calculations.
Quantum chemistry calculation software / program list
On WikipediaSoftware listIf you look into, you will find that there are many free ones.Also, although it is a little old, on the following page, "Recommended software to replace GaussianThere was also a question about.Among them, I will summarize the following that I was interested in with free open source software.
- GAMESS, Firefly
- psi4
- NWChem
- Quantum ESPRESSO
GAMESS, Firefly
Unlike the four below, GUI software.
What is the difference between GAMESS (US) and Firefly?The explanation was easy to understand.
Quantum ESPRESSO
QUANTUM ESPRESSO is an integrated package of open source code for electronic structural calculations and nanoscale material design.Calculations based on the density functional theory, plane wave approximation model, and pseudopotential model are possible.In addition, ground state calculations, structural optimization, transition state and minimum energy paths, ab initio molecular dynamics, reaction properties, optical properties, quantum transitions, etc. can be calculated.
Kyoto University Institute for Chemical Research Supercomputer System
The official documents are extensive and created by Tohoku University's laboratory (Graduate School of Science).Japanese tutorialThere is also.
Whether it is the most influential free program, it is often used in academic treatises, and it has a reputation for being comparable to commercial software in terms of both function and speed.Strong in the field of solid materials such as optimization of crystal structure.The internal language is fortan, and parallelization with GPU (CUDA) is possible.
NWChem
A program for efficiently handling large-scale computational chemistry problems.It seems that it can be parallelized up to the level of thousands of processors.The inside is written in fortan, and parallelization with GPU (CUDA) is possible.Taking advantage of its massively parallel computing, it has strengths in simulation of transition states and large-scale molecules.
psi4
The code is easy to read because you can perform calculations from the python interface, which is great for python users who are just starting programming.The part that requires calculation speed is written in C ++, but there is no GPU acceleration.
InsteadPlugin "OpenFermion (Google)" that bridges quantum chemistry calculations so that they can be executed on quantum computersCan cooperate withIt works with the quantum computing framework "Qiskit (IBM)"To do. (Quantum chemistry calculations and combinatorial optimization problems are said to benefit from faster speeds with quantum computers.)
Which is faster
There was a Quantum Chemistry Speed Test on Github conducted by volunteers.
Based on the results of more than 4 years ago, it may be different from the current one due to factors such as the execution environment, the presence or absence of parallel use, internal BLAS, etc., but the calculation speed is NWchem> Firefly> GAMESS> Psi4. ..
Number of references and citations for each quantum chemistry calculation program
I checked the number of documents for each program.The number of hits may be incorrect, so please refer to it. Gaussian has various versions such as 03, 09, 16 and so on, so there are actually more.
| Gaussian16 | Psi4 | NWChem | quantum espresso | |
| Google Scholar hits | 4,580 | 16,100 | 6,840 | 17,400 |
| Number of citations of the original document (year of publication) | 1,798 | 609(2012), 296(2017) | 795(2000), 2921(2010) | 13,288(2009), 639(2017) |
After comparing various things above, I thought that the highest priority condition for which software to use should be "whether you can do the calculation you want".Quantum chemistry calculations cover a wide range of fields, from organic compounds to proteins and solid materials, and the theories to be used for each are different (at the B3LYP / 6-31G (d) level for low to medium molecular weight organic compounds. It seemed that any software could do it as long as it was calculated.)