[molpro-user] Newbie question about MCSCF calculation

[zhendong zhao]

Dear Molpro Users,

I am trying to do MCSCF calculations using Molpro. I need use molden to
view and select MOs. I think I choose the corrected initial localized
MOs from HF calculation, but after running a single point CAS
calculation, I checked the MOs in active space again. It seems that I
did not choose MOs properly. Here is my input file (butadiene), what is
wrong with my input file? I am pretty confused with merge/rotate
keyword, how can I dump orbitals to a molden format file after I
alter MOs, I can check MOs again and make sure I do alter MOs
properly, could you give me some suggestions? I appreciate your help.
Below is my input file:

***,Input file generated by gabedit;
Memory,20m;
Gprint,basis;				! Print basis information 
Gprint,orbital;				! Print orbitals in SCF and MCSCF 

geomtyp=xyz
geometry={ANGSTROM;
10 ! number of atoms 
GeomXYZ
C,    0.00000000,  0.00000000,  0.00000000
C,   -1.24354248, -0.40869640,  0.00709616
C,   -2.39121354,  0.61767383,  0.03895941
C,   -3.63475602,  0.20897743,  0.04605559
H,   -4.44706865,  0.93543429,  0.06860813
H,   -3.85793712, -0.85779958,  0.02941201
H,   -2.16803244,  1.68445084,  0.05560303
H,   -1.46672358, -1.47547341, -0.00954746
H,    0.81231264, -0.72645686, -0.02255256
H,    0.22318110,  1.06677701,  0.01664362
}
cartesian;
basis=6-31G(d,p)
{rhf
orbital,2101.2
PRINT,2
}
!
LOCALI,BOYS;
ORBITAL,2101.2;
OCC,15;
CORE,4;
GROUP,1.1,-15.1;
GROUP,16.1,-90.1;
NOORDER;
put,molden,alter.molden
!
merge;
orbital,2101.2;
move,0.1,0.1,1.1;
rotate,5.1,11.1,90;
rotate,16.1,38.1,90;
rotate,17.1,39.1,90;
rotate,18.1,40.1,90;
rotate,19.1,41.1,90;
rotate,20.1,42.1,90;
print,2;
save,4102.2;
put,molden,alter.molden
!
{multi;
occ,20;
closed,10;
wf,30,1;
start,4102.2;
maxit,64;
}

put,molden,multi.molden


Thank you,

ZZ