A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments is tested on a large sample of typical organic molecular structures. The detailed methods, including some additional refinements for molecular rings and long range interactions, are described. The accuracy and computational efficiency of the systematic hierarchy of methods are reported
A two stage approach to performing ab initio calculations on medium and large sized molecules is des...
We present a new linear scaling ab initio total energy electronic structure calculation method based...
The errors in atomization energies (AE) of molecules have long been used to measure the errors of wa...
The accuracy of the systematic fragment approach to the estimation of molecular electronic energies ...
A scheme is introduced for generating a hierarchy of molecular fragmentations by which the total ele...
The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmenta...
A systematic method for approximating the ab initio electronic energy of molecules from the energies...
A systematic method for approximating the ab initio electronic energy of molecules from the energies...
ConspectusChemistry, particularly organic chemistry, is mostly concerned with functional groups: ami...
Three novel fragmentation methods that are available in the electronic structure program GAMESS (gen...
Theoretical chemists have always strived to perform quantum mechanics (QM) calculations on larger an...
The systematic fragmentation method fragments a large molecular system into smaller pieces, in such ...
A major objective of theoretical and computational chemistry is the calculation of the energy and pr...
Three exciting new methods that address the accurate prediction of processes and properties of large...
Three exciting new methods that address the accurate prediction of processes and properties of large...
A two stage approach to performing ab initio calculations on medium and large sized molecules is des...
We present a new linear scaling ab initio total energy electronic structure calculation method based...
The errors in atomization energies (AE) of molecules have long been used to measure the errors of wa...
The accuracy of the systematic fragment approach to the estimation of molecular electronic energies ...
A scheme is introduced for generating a hierarchy of molecular fragmentations by which the total ele...
The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmenta...
A systematic method for approximating the ab initio electronic energy of molecules from the energies...
A systematic method for approximating the ab initio electronic energy of molecules from the energies...
ConspectusChemistry, particularly organic chemistry, is mostly concerned with functional groups: ami...
Three novel fragmentation methods that are available in the electronic structure program GAMESS (gen...
Theoretical chemists have always strived to perform quantum mechanics (QM) calculations on larger an...
The systematic fragmentation method fragments a large molecular system into smaller pieces, in such ...
A major objective of theoretical and computational chemistry is the calculation of the energy and pr...
Three exciting new methods that address the accurate prediction of processes and properties of large...
Three exciting new methods that address the accurate prediction of processes and properties of large...
A two stage approach to performing ab initio calculations on medium and large sized molecules is des...
We present a new linear scaling ab initio total energy electronic structure calculation method based...
The errors in atomization energies (AE) of molecules have long been used to measure the errors of wa...