Welcome to SMASH Page
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel open-source software for quantum chemistry calculationsS written in the Fortran 90/95 language with MPI and OpenMP. Hartree-Fock and Density Functional Theory (DFT) calculations can be performed on 100,000 CPU cores with high parallel efficiency.
What's New?
- May 9, 2022
- SMASH-3.0.2 released.
- * Fixed a bug that caused open-shell calculations using OpenMP with the scfconv=qc option to stop or produce incorrect results when built with Intel Compiler v18 or later.
- May 8, 2022
- SMASH-3.0.1 released.
- * Fixed a bug that caused calculations using OpenMP to stop or produce incorrect results when built with Intel Compiler v18 or later.
- August 18, 2021
- SMASH-3.0.0 released.
- * Added Natural Population Analysis (Natural Bond Orbital (NBO) charge) of Hartree-Fock and DFT calculations.
- * Improved Huckel guess orbitals by using (scaled-)MINI basis functions.
- * Added diffuse basis functions to 6-31G and 6-311G series.
- * Added 6-31G* basis set for K-Ca and Ga-Kr (J. Comput. Chem., 22, 976 (2001)).
- * Added XYZ keyword for xyz file generation in CONTROL section.
- * Added PRINT keyword for output control in CONTROL section.
- * Added FBOND keyword of atom radius scaling factor for bond detection in OPT section.
- * Added input/output filename setting by command arguments.
- * Fixed a bug that D95V p basis functions for Li and Be are wrong.
- * Fixed a bug that LANL2DZ ECP functions for Ba and La and LANL2DZ d basis functions for Hg and Tl are not set.
- * Fixed a bug that LANL2DZ ECP functions for Nb and Mo and LANL2DZ d basis functions for Hg and Tl are not set.
- * Moved NCORE and NVFZ keywords from MP2 section to JOB section.
- * Changed OCTUPOLE keyword to MULTIPOLE keyword.
- * Introduced 4 kinds of structured data.
- * Improved accuracy of Boys function and Rys quadrature calculations.
- April 22, 2017
- SMASH-2.2.0 released.
- * Supported h and i basis functions (except for ECP calculations).
- September 5, 2016
- SMASH-2.1.0 released.
- * Fixed an issue where 7f and 9g (spherical harmonics) integral values are incorrect.
- * Changed to write a checkpoint file at each geometry optimization cycle.
- July 4, 2016
- SMASH-2.0.0 released.
- * Added closed-shell MP2 energy gradient and geometry optimization calculations.
- * Changed B3LYP parameters from VWN5 to VWN3. (job method=B3LYP for VWN3, job method B3LYP5 for VWN5)
- * Added an keyword to control computational precision such as cutoffs and the number of grid points for DFT. (control precision=high, medium (default), low)
- * Changed default cutoff values. e.g.) Cutint2 is changed from 1.0D-12 to 1.0D-11.
- * Added the quadratically convergent SCF method.
- * Supported dummy atoms ("X") for point charges and ghost atoms ("Bq" to "Bq9") for BSSE calculations.
- * Increased sample input and output files.
- * Changed the order of d, f, g functions in MO coefficients. e.g.) dxx,yy,zz,xy,xz,yz => dxx,xy,xz,yy,yz,zz
- * Fixed an issue where open-shell DFT calculations stop with some compilers.
- January 3, 2015
- SMASH-1.1.0 released.
- * Fixed an issue where the d basis functions of Sn LanL2DZ are not included.
- * Fixed an issue where torsions of the redundant coordinate system are not taken into account in the case of small molecules such as NH3 and CH4.
- * Improved the performance of Hartree-Fock and DFT calculations by about 5%.
- * Added the Makefile.mpiifort file to use Intel MPI Library (mpiifort) with the -i8 (8-byte integer) option.
- September 3, 2014
- SMASH-1.0.1 released.
- * Fixed an issue where geometry optimization calculations do not work using OpenMP.
- September 1, 2014
- SMASH-1.0 released.
Capabilities
- Closed- and open-shell Hartree-Fock energy, gradient, and geometry optimization
- Closed- and open-shell B3LYP density functional theory energy, gradient, and geometry optimization
- Closed-shell second-order Møller-Plesset perturbation theory energy, gradient, and geometry optimization
Platforms
- X86-64/Linux with Intel, NVIDIA HPC SDK, and GNU compilers
- Supercomputer Fugaku, Fujitsu FX1000/700
Documentation
User and programmer manuals are included in the smash/doc/ directory.
Japanese manual : https://sourceforge.net/projects/smash-qc/files/
Sample files
Sample input and output files are included in the smash/example/ directory.
License
Apache License 2.0
Author
Kazuya Ishimura
Support or Contact
Having trouble with SMASH? Check out the documentation at the smash/doc/ directory or https://sourceforge.net/projects/smash-qc/files/ or contact ishimura.smash@gmail.com and I’ll help you sort it out.