[molpro-user] from old to new version

[Oleg Polyanski]

   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