Ab Initio Calculations

Calculations based on fundamental principles and constants, without empirical data.

Who coined the term "ab initio" in quantum chemistry?

"The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig..."

What is the meaning of "ab initio"?

"Ab initio means 'from first principles' or 'from the beginning'..."

What are ab initio quantum chemistry methods based on?

"...computational chemistry methods based on quantum chemistry."

What was the subject of the semiempirical study by Parr and coworkers?

"...a semiempirical study on the excited states of benzene."

What are the inputs into an ab initio calculation?

"The only inputs into an ab initio calculation are physical constants."

What is the objective of ab initio quantum chemistry methods?

"To solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information..."

What are some examples of the information that can be obtained using ab initio quantum chemistry methods?

"...useful information such as electron densities, energies and other properties of the system."

Who were the Nobel laureates in recognition of the importance of ab initio quantum chemistry methods?

"...the Nobel prize to John Pople and Walter Kohn."

Who was involved in the semiempirical study on benzene's excited states?

"...Robert Parr and coworkers, including David Craig..."

What are ab initio quantum chemistry methods based on?

"...computational chemistry methods based on quantum chemistry."

What is the Schrödinger equation used for in ab initio calculations?

"...to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons..."

What can be determined from ab initio calculations?

"...to yield useful information such as electron densities, energies and other properties of the system."

Who first used the term "ab initio"?

"The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig..."

What does the term "ab initio" mean?

"Ab initio means 'from first principles' or 'from the beginning'..."

What are ab initio quantum chemistry methods based on?

"...computational chemistry methods based on quantum chemistry."

What were the researchers studying in the semiempirical study?

"...excited states of benzene."

What are the inputs for an ab initio calculation?

"The only inputs into an ab initio calculation are physical constants."

What information can be obtained from ab initio quantum chemistry methods?

"...electron densities, energies and other properties of the system."

Which Nobel laureates were recognized for the importance of ab initio quantum chemistry methods?

"...John Pople and Walter Kohn."

Who were the researchers involved in the study on benzene's excited states?

"...Robert Parr and coworkers, including David Craig..."