Subject: CCL:Molpro

From: [email-masked] (masamura)
Date: Wed, 2 Sep 1998 12:50:21 +0900

I used molpro. However, the following error is detected. Please help me.

submit: Syntax error: "export Project WorkDir"
submit: Unable to process contents of command file "molpro.cmd"

    +1  #!/bin/ksh
    +2  ################################################################
    +3  ############################################
    +4  #                                               #
    +5  #This is a sample shell script for running a meldf job.
    +6  #                                               #
    +7  #--------------------------------------------------------------#
    +8  #                                               #
    +9  #History: made by Prof.S.Ikuta for single SDCI--mrsdci ru
   +10  #                                               #
   +11  ################################################################
   +12  ###########################################
   +13  #set -v
   +14  #--------------------------------------------------------------#
   +15  # Job definitions                               #
   +16  #--------------------------------------------------------------#
   +17  Project='96oh-w3'
   +18  CurrDir=$PWD
   +19  WorkDir=/scratch/$Project
   +20  export Project WorkDir
   +21  print 'Start of job:' $Project
   +22  print 'Current directory:' $CurrDir
   +23  print 'Scratch directory;' $WorkDir
   +24  #---------------------------------------------------------------#
   +25  # Prologue
   +26  #---------------------------------------------------------------#
   +27  export
   +28  PATH=$PATH:$CurrDir:/home/center/ikuta/molpro96:/home/center/ikuta/molpr
o96/
   +29  bin:/home/center/ikuta/molpro96/lib:/usr/local/bin
   +30  export MOLPRO96=/home/center/ikuta/molpro96
   +31  export TMPDIR=$WorkDir
   +32  trap 'exit' ERR
   +33  rm -fr /scratch/$Project
   +34  rm -fr $WorkDir
   +35  mkdir $WorkDir
   +36  cd $WorkDir
   +37  #---------------------------------------------------------------#
   +38  #Start executing meldf job                        #
   +39  #---------------------------------------------------------------#
   +40  molpro <$CurrDir/$Project.conf1.cation.mrcid.com
   +41  ls -l $WorkDir
   +42  # Epilogue
   +43  #---------------------------------------------------------------#
   +44  cd -
   +45  rm -r $WorkDir
   +46  #--------------------------------------------------------------#
   +47  # Finished, now cleanup.                               #
   +48  #-------------------------------------------------------------#
   +49  exit

    +1  ***,OH-(H2O)3 (C3) CCSD(T)/AUG-cc-pVDZ (96oh-w3.com)
    +2  memory,80,M
    +3  GPRINT,ORBITAL,CIVECTOR,REF;
    +4  R2=0.9723 ang
    +5  R4=1.7208 ang
    +6  R6=1.0065 ang
    +7  R7=0.9742 ang
    +8  T4=127.4  degree
    +9  T6=158.5  degree
   +10  T7=100.6  degree
   +11  N6=-166.8 degree
   +12  N7=35.2   degree
   +13  geometry={O1;
   +14  H2,O1,R2;
   +15  X3,H2,1.0,O1,120.0;
   +16  H4,O1,R4,H2,T4,X3,180.0;
   +17  X5,O4,1.0,O1, 90.0,H2, 180.0;
   +18  O6,O4, R6,O1, T6,H2, N6;
   +19  H7,O6, R7,H4, T7,O1, N7;
   +20  H8,O1, R4,H2, T4,X3,60.0;
   +21  X9,H8, 1.0,  O1, 90.0,  H2, 180.0;
   +22  O10,H8, R6,O1, T6,H2, N6;
   +23  H11,O10,R7,H8, T7,O1, N7;
   +24  H12,O1, R4, H2, T4,X3, -60.0;
   +25  X13,H12,1.0, O1, 90.0,H2, 180.0;
   +26  O14,H12, R6,O1,T6,H2,N6;
   +27  H15,O14, R7,H12, T7,O1, N7}
   +28  basis=avdz
   +29  int
   +30
   +31  hf;occ,16;closed,16;
   +32
   +33  ccsd(t);maxit,50
   +34
   +35  ---

***********************************************************
Masao Masamura
Okayama University
[email-masked]
FAX: 81-86-235-6714
TEL: 81-86-235-6712
***********************************************************