What is computational chemistry?
Q: What is computational chemistry?
A: Computational chemistry is a branch of chemistry that uses computer science to help solve chemical problems. It can be used to calculate the structures and properties of molecules and solids, predict chemical phenomena that have not yet been observed, and design new drugs and materials.
Q: What types of systems does computational chemistry look at?
A: Computational chemistry looks at both static and dynamic systems. The system can be a single molecule, a group of molecules, or a solid.
Q: What types of information can computational chemistry provide?
A: Computational chemistry can provide information such as structure (positions of atoms), absolute and relative energies, electronic charge distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity or other spectroscopic quantities, and cross sections for collision with other particles.
Q: How accurate are the methods used in computational chemistry?
A: The accuracy of the methods used in computational chemistry range from highly accurate to very approximate. Highly accurate methods are typically feasible only for small systems.
Q: How does computational chemistry complement experimental data?
A: Computational Chemistry normally complements the information obtained by chemical experiments. It can be used to predict results that have not yet been observed experimentally.
Q: Does the size of the system being studied affect how much computer time is needed?
A: Yes - as the size of the system being studied grows, so too does the amount of computer time required for analysis as well as resources such as memory and disk space needed for storage.
