Molcas Forum

nesquik91

Member

Registered: 2016-04-14

Posts: 8

How can I separate one and two electron energy?

Dear users,

I'm trying to separate 1-e and 2-e energy of scf program to the kinetic (at least I can easily see this one in the log file), nuclear-electron interaction, exchange, correlation, coulomb energy each.

How can I separate them and what is the 1-e and 2-e of MOLCAS? It will be great if I can gain all the information by adding some option to the scf program.

I think 1-e of HF is (Kinetic)+(nuclear-electron interaction) while 1-e of DFT is (Kinetic)+(nuclear-electron interaction)+Exc but I need more specific information.

Also, when mbpt2 is done, are (filename).UhfOrb or (filename).ScfOrb molecular orbital is changed mo by mp2? or just Hartree-Fock one? 

If they are just HF one, then, is there any way to get the mp2 mo? or may be other method (CAS, CC, RAS).

Thank you in advance!

Last edited by nesquik91 (2016-11-08 08:59:09)

felixp

Member

Registered: 2015-11-06

Posts: 27

Website

Re: How can I separate one and two electron energy?

Per default, you will find this print out when you run SCF:

 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************

::    Total SCF energy                               -688.7296324999
      One-electron energy                           -3147.4086832001
      Two-electron energy                            1342.2810964415
      Nuclear repulsion energy                       1116.3979542587
      Kinetic energy (interpolated)                   688.8129508290
      Virial theorem                                    0.9998790407
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000004174

Is this not what you need?

-Felix

nesquik91

Member

Registered: 2016-04-14

Posts: 8

Re: How can I separate one and two electron energy?

Dear Felix,

I mean kinetic, nuclear-electron interaction, electron-electron interaction (coulomb), exchange, correlation energy each.

I think one-electron term in MOLCAS is kinetic+nuclear-electron+Exc (not for HF method) but I need more exact information about the component.

Also, extracting ab-inito MO is my interest.

Thank you!