Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Symmetry broken MO-s

Pavlo Solntsev
pavlo.solntsev@gmail.com


Dear Alex.

I am using NBO orbitals as starting orbitals for MCSCF. The system is Cs symmetric. I used symmetry during the generation of the NBOs. Also, line  $moorth symden=1 symvec=1 syms=1 tolsym=1d-7 $end was present during all calculations. However, if i start MCSCF four of my orbitals are bad. I am also using asis=.t. to keep my orbitals not orthonormalized.

CHECK SHOWS $DET      GROUP SYNTAX IS OK
INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  157
INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  158
INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  159
INTEGRAL TRANSFORMATION CANNOT ASSIGN A DEFINITE ORBITAL SYMMETRY TO MO  162
JOB ABORTS.  YOU MUST EITHER
 A) PROVIDE A SYMMETRY ADAPTED MO SET BY GUESS=MOREAD
 B) ENTER NOSYM=1 TO USE THESE SYMMETRY BROKEN MO-S.

I played with tolsym but no luck. Is it known feature of NBOs to be symmetry broken or some workaround exist in this case. If needed, i may provide a file i used to generate NBO and input file for MCSCF (offline).

My input file is given below
$CONTRL SCFTYP=mcscf RUNTYP=energy d5=.t. icharg=1 wide=.t. gencon=.t.
MAXIT=100 icut=12 itol=35 exetyp=check inttyp=hondo mult=1  $END
$det group=cs istsym=1 ncore=149 nact=14 nels=12 wstate(1)=1,-0 nstate=6
 pures=.f. cvgtol=1d-7 distci=12  $end
$mcscf cistep=aldet fors=.t.  numfo=5 sd=.t.  $end
$TRANS DIRTRF=.t. mode=112 mptran=2 AOINTS=DIST altpar=.t. cuttrf=1d-13 $END
$SYSTEM MWORDS=350 nojac=1 mxbcst=-1  $END
$MPI mxgsum=0x40000 mnpdot=1d9  $end
$BASIS  extfil=.t. $END
$p2p p2p=.t. dlb=.t.  $end
$smp httfix(1)=.t. $end
$moorth syms=1 symden=1 symvec=1 tolsym=1d-7  $end
$guess guess=moread  norb=708  prtmo=.t. norder=1 asis=.t.
iorder(150)=-48
iorder(152)=-51
iorder(153)=-53
iorder(154)=-56
iorder(155)=-67
iorder(157)=-687
iorder(158)=-690
iorder(159)=-692
iorder(162)=-695
iorder(163)=-706  $end
$DATA

Thanks for help in advance.

Pavel.



[ Previous ] [ Next ] [ Index ]           Thu May 22 '14 0:42am
[ Reply ] [ Edit ] [ Delete ]           This message read 619 times