[molpro-user] help of CASSCF in Molpro

[Jacky LIEVIN]

Dear Hanshi,

CASSCF orbitals are always sorted by occupation numbers and not by energies

best wishes

Jacky


> Le 23 sept. 2015 à 12:30, 鲁俊波 <lujb15 at mails.tsinghua.edu.cn> a écrit :
> 
> 
> > > I am a frequent user of your CASSCF code in Molpro, which is very much helpful and thank you for your great contribution!
> > > 
> > > Now, however, I have come across one problem about the order of the "DUMP Orbitals" as listed below:
> > > For example, the two highlighted in red orbitals (Number 11 & 12) have energies higher than Number 13 &14,
> > > which confuse me a lot.
> > > 
> > > Would you please give me some hints please?
> > > 
> > > Thank you a lot,
> > > 
> > > All best,
> > > 
> > > Hanshi
> > > 
> > >  DUMP ORBITAL  1.2 AS ORBITAL    1  occ=    2.0000  eig=  -20.9681  GROUP=   2
> > >  DUMP ORBITAL  1.1 AS ORBITAL    2  occ=    2.0000  eig=  -20.9681  GROUP=   2
> > >  DUMP ORBITAL  2.2 AS ORBITAL    3  occ=    2.0000  eig=  -20.9518  GROUP=   2
> > >  DUMP ORBITAL  2.1 AS ORBITAL    4  occ=    2.0000  eig=  -20.9516  GROUP=   2
> > >  DUMP ORBITAL  3.1 AS ORBITAL    5  occ=    2.0000  eig=   -4.0252  GROUP=   2
> > >  DUMP ORBITAL  3.2 AS ORBITAL    6  occ=    2.0000  eig=   -2.6726  GROUP=   2
> > >  DUMP ORBITAL  4.1 AS ORBITAL    7  occ=    2.0000  eig=   -2.6539  GROUP=   2
> > >  DUMP ORBITAL  4.2 AS ORBITAL    8  occ=    2.0000  eig=   -2.6462  GROUP=   2
> > >  DUMP ORBITAL  5.1 AS ORBITAL    9  occ=    2.0000  eig=   -1.7463  GROUP=   2
> > >  DUMP ORBITAL  5.2 AS ORBITAL   10  occ=    2.0000  eig=   -1.7362  GROUP=   2
> > >  DUMP ORBITAL  6.1 AS ORBITAL   11  occ=    2.0000  eig=   -0.7441  GROUP=   2
> > >  DUMP ORBITAL  6.2 AS ORBITAL   12  occ=    2.0000  eig=   -0.7134  GROUP=   2
> > >  DUMP ORBITAL  7.1 AS ORBITAL   13  occ=    1.9969  eig=   -1.3871  GROUP=   3
> > >  DUMP ORBITAL  7.2 AS ORBITAL   14  occ=    1.9968  eig=   -1.3859  GROUP=   3
> > >  DUMP ORBITAL  8.1 AS ORBITAL   15  occ=    1.9754  eig=   -0.7458  GROUP=   3
> > >  DUMP ORBITAL  8.2 AS ORBITAL   16  occ=    1.9631  eig=   -0.9435  GROUP=   3
> > >  DUMP ORBITAL  9.1 AS ORBITAL   17  occ=    1.9627  eig=   -0.9266  GROUP=   3
> > >  DUMP ORBITAL 10.1 AS ORBITAL   18  occ=    1.9599  eig=   -0.9059  GROUP=   3
> > >  DUMP ORBITAL  9.2 AS ORBITAL   19  occ=    1.9598  eig=   -0.9639  GROUP=   3
> > >  DUMP ORBITAL 11.1 AS ORBITAL   20  occ=    1.9511  eig=   -1.0659  GROUP=   3
> > >  DUMP ORBITAL 10.2 AS ORBITAL   21  occ=    1.9504  eig=   -1.0486  GROUP=   3
> > >  DUMP ORBITAL 12.1 AS ORBITAL   22  occ=    1.8213  eig=   -0.6747  GROUP=   3
> > >  DUMP ORBITAL 11.2 AS ORBITAL   23  occ=    1.8087  eig=   -0.6610  GROUP=   3
> > > 
> > > 
> > > 
> > 
> > --
> 
> 
> 
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

_____________________________________
Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
Tel: +32-2-650 4089
Fax: +32-2-650 4232
_____________________________________