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Why is the multiplicity still equal to 1 when MULT=3 is set in a CASSCF calculation

Patrick SK Pang
pangsiukwong@gmail.com


Dear all,

I want to get the optimized geometry of the first triplet state.  MThe input file is as follows.

$CONTRL RUNTYP=Optimize $END
$CONTRL SCFTYP=MCSCF INTTYP=HONDO $END
$CONTRL ICHARG=0 MULT=3 $END
$CONTRL NZVAR=33 $END
$ZMAT DLC=.T. AUTO=.T. $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$BASIS NDFUNC=1 NPFUNC=1 $END
$BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
$MCSCF CISTEP=aldet MAXIT=2000 FULLNR=.T. $END
$DET NCORE=19 NACT=10 NELS=10 NSTATE=2 $END
$DET GROUP=C1 ITERMX=2000 $END
$DET WSTATE(1)=0,1 $END
$SYSTEM TIMLIM=10000 MWORDS=100 $END
$P2P P2P=.T. DLB=.T. $END
$STATPT NSTEP=200 $END
$DATA
Molecule specification
C1
...
...
...
$END

However, the output file shows MICIT=1. Why?  AAlso, it appears that it is difficult to converge. How can I fix it?

ITER �  TTOTAL ENERGY � � � �  DDEL(E) � LAG.ASYMM. SQCDF  MMICIT � DAMP
� 1 � �-320.622290945 � �-320.622290945 �0.638832 1.703E-01 �1 � 0.0000
� 2 � �-321.554042126 � � �-0.931751181 �0.310512 5.000E-01 �1 � 0.0000
� 3 � �-321.428474924 � � � 0.125567202 �0.164635 5.000E-01 �1 � 2.2612
� 4 � �-321.444397078 � � �-0.015922154 �0.113475 5.000E-01 �1 � 9.0449
� 5 � �-321.446525949 � � �-0.002128871 �0.107891 5.000E-01 �1 � 0.5653
� 6 � �-321.434785860 � � � 0.011740089 �0.158519 5.000E-01 �1 �36.1795
� 7 � �-321.437384415 � � �-0.002598555 �0.116446 5.000E-01 �1 144.7178
� 8 � �-321.438041052 � � �-0.000656638 �0.116559 5.000E-01 �1 � 9.2408
� 9 � �-321.445631519 � � �-0.007590467 �0.117134 5.000E-01 �1 � 9.2408
�10 � �-321.448360730 � � �-0.002729211 �0.117458 5.000E-01 �1 � 1.1947
�11 � �-321.420594072 � � � 0.027766658 �0.237020 5.000E-01 �1 �76.4587
�12 � �-321.421697453 � � �-0.001103381 �0.223346 5.000E-01 �1 305.8347
�13 � �-321.421987863 � � �-0.000290410 �0.219965 5.000E-01 �1 �21.1864
...
...
...
600 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
601 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
602 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
603 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
604 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
605 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
606 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
607 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
608 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
609 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
610 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
611 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********
612 � �-321.458209353 � � � 0.000000000 �0.147571 5.000E-01 �1*********


Regards,

Patrick


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