Pavlo Solntsev
pavlo.solntsev@gmail.com
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.