Crystal17 gui solid state and computational chemistry software is a specialized program in computational chemistry to study the structure of crystalline solids as well as various DFT density theory theory calculations, which is also widely used in various periodic system calculations.
In this software, different types of DFT calculations can be performed using M06-2X hybrid functions as well as B3PW, mGGA, B3LYP functions. Crystal14 software for calculating the electronic structures of periodic systems with Hartree-Fock is the theory of density density or approximation of Hyrid. Download Crystal14 software We offer the study of crystal solids structure and DFT calculations to students, professors and researchers in the field of computational chemistry and physics.
In Crystal14 software, you can also use different Basis Sets and Polar functions. Vibration frequencies, optimization, single point calculations, periodic systems, molecules and point groups and rod groups, solids and crystal structures, films and all types of surfaces and space groups can be calculated in this software.
The main novelties in the new v1.0.2 version of CRYSTAL17 are:
- Two new composite DFT methods, HSE-3c, B97-3c, are available.
- Analytical forces (gradients) for the geometrical Counterpoise (gCP) method and the SRB correction (used in HF-3c and B97-3c) are now available.
- The code for DIIS accelerator has been improved in terms of efficiency (with average speedups of about 8% on routine calculations).
- A different algorithm is now used for solving the DIIS equation. As a consequence, small numerical discrepancies with respect to v1.0.1 might be observed.
In addition there are various small bug fixes:
- A bug in the LSRHS-PBE functional has been fixed;
- A bug arising in the ATOMINSE keyword eventually inserting ghost atom has been fixed;
- A bug in the construction of some super-cells for phonon dispersion calculations has been fixed;
- The FDAOSYM option for analyzing the partial occupation of d- and f-type orbital shells has been restored;
- A bug in the internal guess of the density matrix of low-symmetry systems for self-consistent hybrid functionals has been fixed;
- Elastic calculations with the gCP correction and composite methods have been enabled;
- The MULTITASK option for task-farming in harmonic frequency calculations has been restored;
- The use of the FDOCCUP option to force a desired partial occupation of d- and f-type orbital shells has been made available also for elastic and equation-of-state calculations;
- A default temperature range has been introduced in quasi-harmonic approximation calculations;
- Printing of hyperpolarizabilities in output has been improved.
Crystal17 Software Details:
- Operating System: Windows, Linux, Mac (all x64)
- Documentation: Yes
- Utils: Yes
- File Size: 208 MB