Open-source software for massively parallel quantum chemistry calculations

Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is open-source software for massively parallel quantum chemistry calculations 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 of K Computer with high parallel efficiency.

- 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 a 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 NH
_{3}and CH_{4}. - * 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.**

- 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

- X86-64/Linux with Intel, PGI, and GNU compilers which support the OpenMP collapse clause
- K Computer, Fujitsu FX10 and FX100

User and programmer manuals are included in the smash/doc/ directory.

Japanese manual : http://sourceforge.net/projects/smash-qc/files/

Sample input and output files are included in the smash/example/ directory.

Apache License 2.0

Kazuya Ishimura (Institute for Molecular Science)

Having trouble with SMASH? Check out the documentation at the smash/doc/ directory or http://sourceforge.net/projects/smash-qc/files/ or contact ishimura.smash@gmail.com and I’ll help you sort it out.