(fwd) saving orbital configurations and weights from sacasscf for mrci

[H. -J. Werner]

State-averaging with states of different spin-multiplicity only works
with Slater derminants (no config card). The save,ref=... command
implies, however, the use of CSFs (since the subsequent mrci uses CSFs).
Thus, what you attempted to do is not possible.
However, you could circumvent the problem as follows:

***,O2 valence states, cs symmetry
r=1.20926 ang
geometry={x;O1;O2,O1,r}
rhf;wf,16,2,2 
multi
wf,16,1,0;state,2;lquant,0,2;
wf,16,2,2;
natorb,ci,print;

multi;dont,orbi;save,ref=4000.1;     !save coefficients for singlet states
wf,16,1,0;state,2;lquant,0,2;
natorb,ci,print;
multi;dont,orbi;save,ref=5000.1;     !save configurations for triplet state
wf,16,2,2;
natorb,ci,print;

The last two calculations just save the configurations without
changing the orbitals.
Best regards
Joachim Werner


----- Forwarded message from Tim Robinson <tim at loki.otago.ac.nz> -----

From: Tim Robinson <tim at loki.otago.ac.nz>
To: molpro-user at stchem.bham.ac.uk
Subject: saving orbital configurations and weights from sacasscf for mrci
Date: Mon, 2 Sep 2002 11:41:38 +1200 (NZST)
Message-ID: <Pine.LNX.4.44.0209021123400.17055-100000 at loki.otago.ac.nz>

Hi molpro users.
I want to select configurations for a MRCI based on a given threshold.  
For this to work I need to save the record and read it in using SELECT.  
The problem is my job crashes when I try and save using SAVE,ref=
The error message is "FORTRAN STOP illegal ms2".  Which is the same 
error as if I were to use CONFIG,CSF in the input.

The (almost identical) example given in the manual (cn_sa-casscf.com) 
works, but mine 
(oxygen) doesn't.  The only reason I can think of is the triplet.  
There must be some way to do this, surely. 

Input follows, thanks for any help, Tim

***,O2 valence states, cs symmetry
r=1.20926 ang
geometry={x;O1;O2,O1,r}
rhf;wf,16,2,2 
multi;save,ref=4000.1;
wf,16,1,0;state,2;lquant,0,2;
wf,16,2,2;
natorb,ci,print;

----- End forwarded message -----

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de