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

sanya
sanya@photonics.ru

Don't worry, MICIT is not multiplicity. It's the number of micro-iterations; in SOSCF it is 1 per step. As for multiplicity, look for S and SZ values.

On Sun Nov 18 '12 4:31am, Patrick SK Pang wrote
-----------------------------------------------
>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

Sun Nov 18 '12 4:13pm
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