[molpro-user] from old to new version

[Benj FitzPatrick]

Oleg,
I noticed one possible change, and that is with 2006.1 they now use "frozen"
instead of "core" in mcscf calculations.  For reference I think it is on pg. 113
of the manual.
Cheers,
Benj

---- Original message ----
>Date: Tue, 20 Feb 2007 20:13:39 +0000 (GMT)
>From: Oleg Polyanski <oleg at theory.phys.ucl.ac.uk>  
>Subject: [molpro-user] from old to new version  
>To: molpro-user at molpro.net
>
>
>   I've tried to send a jobfile for the fidst time in the new
>version of molpro using the jobfile I used for the older version and I 
>failed. What should I change in the jobfile below, so that it works?
>Best regards, oleg Polyansky
>  ***, Calculation H2O
>MEMORY, 50, M
>GEXPEC, DM, REL, DARWIN, MASSV
>
>GTHRESH, ZERO=1.D-13, TWOINT=1.D-13, ENERGY=1.D-8, GRADIENT=1.D-3, 
>ORBITAL=1.D-6, CIVEC=1.D-5, COEFF=1.D-5
>GPRINT, DISTANCE, ANGLES, VARIABLE
>
>r1 =      0.97897791, r2 =      2.59296852, theta =    130.00000000
>geomtyp = XYZ
>geometry = {z, NOORIENT ;
>3    ! number of atoms
>Blank line
>O,                  0.d0 ,                 0.d0 ,    0.d0
>H,    -r1*sin(theta/2.d0),    r1*cos(theta/2.d0),    0.d0
>H,     r2*sin(theta/2.d0),    r2*cos(theta/2.d0),    0.d0
>}
>basis={
>H=aug-cc-pVTZ
>O=aug-cc-pCVTZ }
>
>RHF  ; WF, NELEC=10,SYMMETRY=1, SPIN=0; OCC, 4, 1 ; ACCURACY, 1.D-13;! 
>ORBPRINT, 1000;
>MCSCF; OCC, 7, 2 ; CLOSED, 1,0 ; CORE, 0,0 ; ACCURACY, 1.D-13;
>MRCI ; OCC, 7, 2 ; CLOSED, 1,0 ; CORE, 0,0
>
>Water at master:~/Oleg>
>Water at master:~/Oleg>
>Water at master:~/Oleg>
>Water at master:~/Oleg>
>Water at master:~/Oleg>
>Water at master:~/Oleg> more jobccpctz.com
>  ***, Calculation H2O
>MEMORY, 50, M
>GEXPEC, DM, REL, DARWIN, MASSV
>
>GTHRESH, ZERO=1.D-13, TWOINT=1.D-13, ENERGY=1.D-8, GRADIENT=1.D-3, 
>ORBITAL=1.D-6, CIVEC=1.D-5, COEFF=1.D-5
>GPRINT, DISTANCE, ANGLES, VARIABLE
>
>r1 =      0.97897791, r2 =      2.59296852, theta =    130.00000000
>geomtyp = XYZ
>geometry = {z, NOORIENT ;
>3    ! number of atoms
>Blank line
>O,                  0.d0 ,                 0.d0 ,    0.d0
>H,    -r1*sin(theta/2.d0),    r1*cos(theta/2.d0),    0.d0
>H,     r2*sin(theta/2.d0),    r2*cos(theta/2.d0),    0.d0
>}
>basis={
>H=aug-cc-pVTZ
>O=aug-cc-pCVTZ }
>
>RHF  ; WF, NELEC=10,SYMMETRY=1, SPIN=0; OCC, 4, 1 ; ACCURACY, 1.D-13;! 
>ORBPRINT, 1000;
>MCSCF; OCC, 7, 2 ; CLOSED, 1,0 ; CORE, 0,0 ; ACCURACY, 1.D-13;
>MRCI ; OCC, 7, 2 ; CLOSED, 1,0 ; CORE, 0,0
>