Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals

> Dear Macros, > > Thank you for your detailed explanation. Maybe my question is not very > unambiguous in my previous mail. Indeed... > In fact, I want to know who is the major contributor to the stability of > a certain sytem, such as to its ground state total energy. For Pt, Is > the 5dx2-y2 a

Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals

Dear Macros, Thank you for your detailed explanation. Maybe my question is not very unambiguous in my previous mail. In fact, I want to know who is the major contributor to the stability of a certain sytem, such as to its ground state total energy. For Pt, Is the 5dx2-y2 atomic orbital, 5dxy, or

Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals

>From your attachment I would guess you are using a DZP basis set for the 6s orbitals, and a DZ basis set for the d orbitals (this can be checked in the output file, a bit before the calculation starts), right? So, after the two lines listing the atomic orbitals: 6s 6s 6py

[SIESTA-L] How to evaluate the contribution of different atomic orbitals

Dear Siester users, I got the results of Mulliken charge (see my attachment), but how to evaluate the contribution of different atomic orbitals? My system is Platinum (Pt, 5d96s1). Is the main attributor to its stability 5dx2-y2, 5dxy, or 5dz2? Thanks in advance! Best regards, C. H. Hu siesta