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21 Table-CI calculations on the Ammonia Cation

We consider below a Table-CI calculation of the X²A₁ state and 1²A₁ state of the ammonia cation. In the first instance we consider performing the calculation in two steps, initially the open-shell SCF calculation followed by the MRD-CI 2-reference state calculation. We then sub-divide the CI calculation into 5 separate steps, performing the symmetry adaption + integral transformation, followed by configuration selection, construction of the CI Hamiltonian, the diagonalisation and, finally, the subsequent analysis of the CI wavefunctions.

Open-shell SCF Job

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          title
          nh3+ * 3-21g * scf-energy=-55.53325817 hartree
          super off nosym
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          enter
          EOF

Table-CI Job

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          setenv table TABLE
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart
          title
          * nh3+ * 3-21g * mrdci-energies 1r -55.6393336 2r -55.4116210
          bypass scf
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          runtype ci
          mrdci
          adapt 
          tran 
          table
          select  
          symmetry 1
          spin 2
          cntrl 9
          conf
          1 4 1 2 3  12
          1 3 1 2 4  12
          roots 2
          thresh 5 5
          ci 
          diag 
          extrap 3
          dthr 0.0001 0.0001
          natorb
          cive 1 2
          prop
          cive 1 2
          1 4  1 2 3  12
          1 3  1 2 4  12
          moment
          36 1 36 2 1
          enter
          EOF

The orbitals employed in the CI calculation will be taken from the default section associated with the open-shell RHF module, section 5, that containing the energy-ordered canonicalised open-shell vectors written on termination of the SCF process. Note that the table keyword will activate generation of the Table-CI data base, to be used in the subsequent steps below. In this case the data base will be written to the file TABLE in /scr1 for subsequent use. A copy of this data base is available on the DEC PW433AU, and may be accessed directly, thus:

          setenv table /scr1/wab/GAMESS-UK/libs/TABLE

Now let us consider dividing the above CI calculation. The following points should be noted in this division:

The SETENV lines indicate those FORTRAN data sets that must be retained between separate runs of the program. We assume below that the TABLE data-base is available from the previous job, thus omitting the TABLE step.
Note the use of the BYPASS keyword on the various steps comprising the Table-CI procedure. Such a keyword is required on both those steps already completed and those steps to be handled in a subsequent run of the program.

Table-CI Data I. Symmetry Adaption and Integral Transformation

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          setenv table TABLE
          setenv ftn031 nh3tran
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart
          title
          * nh3+ * 3-21g * mrdci-energies 1r -55.6393336 2r -55.4116210
          bypass scf
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          runtype ci
          mrdci
          adapt 
          tran 
          select  bypass
          symmetry 1
          spin 2
          cntrl 9
          conf
          1 4 1 2 3  12
          1 3 1 2 4  12
          roots 2
          thresh 5 5
          ci bypass
          diag bypass
          extrap 3
          dthr 0.0001 0.0001
          enter
          EOF

Table-CI Job II. Configuration Selection

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          setenv table TABLE
          setenv ftn031 nh3tran
          setenv ftn033 nh3sel01
          setenv ftn034 nh3sel02
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart ci
          title
          * nh3+ * 3-21g * mrdci-energies 1r -55.6393336 2r -55.4116210
          bypass scf
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          runtype ci
          mrdci
          adapt bypass
          tran bypass
          select  
          symmetry 1
          spin 2
          cntrl 9
          conf
          1 4 1 2 3  12
          1 3 1 2 4  12
          roots 2
          thresh 5 5
          ci bypass
          diag bypass
          extrap 3
          dthr 0.0001 0.0001
          enter
          EOF

Table-CI Job III. CI Hamiltonian Construction

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          setenv table TABLE
          setenv ftn031 nh3tran
          setenv ftn033 nh3sel01
          setenv ftn034 nh3sel02
          setenv ftn035 nh3ham
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart ci
          title
          * nh3+ * 3-21g * mrdci-energies 1r -55.6393336 2r -55.4116210
          bypass scf
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          runtype ci
          mrdci
          adapt bypass
          tran bypass
          select bypass
          symmetry 1
          spin 2
          cntrl 9
          conf
          1 4 1 2 3  12
          1 3 1 2 4  12
          roots 2
          thresh 5 5
          ci
          diag bypass
          extrap 3
          dthr 0.0001 0.0001
          enter
          EOF

Table-CI Job IV. Diagonalisation

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          setenv ftn035 nh3ham
          setenv ftn036 nh3diag
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart ci
          title
          * nh3+ * 3-21g * mrdci-energies 1r -55.6393336 2r -55.4116210
          bypass scf
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          runtype ci
          mrdci
          adapt bypass
          tran  bypass
          select bypass
          symmetry 1
          spin 2
          cntrl 9
          conf
          1 4 1 2 3  12
          1 3 1 2 4  12
          roots 2
          thresh 5 5
          ci bypass
          diag 
          extrap 3
          dthr 0.0001 0.0001
          enter
          EOF

Table-CI Job V. CI Wavefunction Analysis

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 nh3main
          setenv ed3 nh3dump
          setenv ftn036 nh3diag
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart ci
          title
          * nh3+ * 3-21g * mrdci-energies 1r -55.6393336 2r -55.4116210
          bypass scf
          charge 1
          mult 2
          zmat angstrom
          n
          h 1 roh
          h 1 roh 2 theta
          h 1 roh 2 theta 3 theta  1
          variables
          roh 1.03   hessian 0.7
          theta 104.2  hessian 0.2
          end
          runtype ci
          mrdci
          adapt bypass
          tran bypass
          select bypass
          symmetry 1
          spin 2
          cntrl 9
          conf
          1 4 1 2 3  12
          1 3 1 2 4  12
          roots 2
          thresh 5 5
          ci bypass
          diag  bypass
          extrap 3
          dthr 0.0001 0.0001
          natorb
          cive 1 2
          prop
          cive 1 2
          1 4  1 2 3  12
          1 3  1 2 4  12
          moment
          36 1 36 2 1
          enter
          EOF

Next: 22 ECP, CASSCF and Up: GAMESS-UK part12 Previous: 20 MCSCF + 2nd-order Contents