Re: Transition state opt. in CADPAC

From: gene %-% at %-% eastrg2.cray.com (Eugene Fleischmann)
Subject: Re: Transition state opt. in CADPAC
Date: Wed, 28 Jul 93 10:01:02 EDT

 Pertinent keywords:
 OPTIMISE SADDLE BERNY
 Sample job deck follows:
 Gene
 ++++++++++++++++++++++++++++++++++++++++
 	Eugene D. Fleischmann, Ph.D.
 	Computational Chemist
 	Cray Research, Inc.
 	(301)595-2695
 	gene %-% at %-% eastrg2.cray.com
 ++++++++++++++++++++++++++++++++++++++++
 MAXMEM 3000000
 CALC
 TITLE
 Chloroform
 CHARGE 0
 MULTIPLICITY 1
 DIHEDRAL NEW
 VARIABLES
 BOND2 1.020000 A
 BOND3 1.760000 A
 BOND4 1.760000 A
 BOND5 1.760000 A
 ANGLE3 109.500000 D
 ANGLE4 109.500000 D
 ANGLE5 109.500000 D
 TOR3 0.000000 D
 TOR4 -120.000000 D
 TOR5 120.000000 D
 END
 ATOMS
 X -1 1 0 0
 Y -1 0 1 0
 Z -1 0.000000 0.000000 -1.020000
 C1 6 0 0 0
 LIBRARY CSTO3G
 END
 H2 1 LC C1 Z BOND2
 LIBRARY HSTO3G
 END
 Cl3 17 TCT C1 H2 X BOND3 ANGLE3 TOR3
 LIBRARY CLSTO3G
 END
 Cl4 17 TCT C1 H2 Cl3 BOND4 ANGLE4 TOR4
 LIBRARY CLSTO3G
 END
 Cl5 17 TCT C1 H2 Cl3 BOND5 ANGLE5 TOR5
 LIBRARY CLSTO3G
 END
 END
 CLOSED
 CONVERGE 7
 MAXIT 50
 GUESS MINGUESS
 DIIS ON
 SECDER
 START
 FCM
 OPTIMIZE SADDLE BFGS
 SKIP INTEGRALS SCF
 NUMGRAD 10
 GRADTOL 4
 START
 ORIGIN COM
 PROPERTY
 START
 FINISH