2014 Fiscal Year Final Research Report
Advanced generation of molecular orbital program towards spectroscopic accuracy
| Project/Area Number |
23350009
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Kobe University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2011-04-01 – 2015-03-31
|
| Keywords | F12理論 / 電子相関 / 高精度計算 / 分光学的精度 |
|---|
| Outline of Final Research Achievements |
Woking equations and optimized code for higher order coupled cluster methods are automatically generated using the strings representations of diagrams. We also developed 4-component relativistic MP2-F12 and novel MP3-F12 based on an extended rational generator. In order to apply the F12 methods to large molecules, we performed massively parallel implementations exploiting molecular numerical integrations, and the code is extended to the second order Dyson-F12 and restrained denominator (RD) MP2-F12 for accurate ionization and interaction energies of nano-molecules. We also developed the model space quantum Monte Carlo method for arbitrary electronic excited states.
|
| Free Research Field |
化学
|
