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22 ECP, CASSCF and Direct-CI Calculations on NiCCH2

This example illustrates the use of CASSCF and Direct-CI calculations in the framework of ECP studies. The molecular system under investigation is NiCCH2, with a 5-reference direct-CI calculation performed using a CASSCF wavefunction for the lowest triplet state. Five data files are presented below:
  1. Start-up closed-shell SCF calculation for the 1A1 state. Note the SUPER directive for compatibility with the subsequent open-shell calculation. The ECP library file
    /scr1/wab/GAMESS-UK/libs/ecplib is allocated to LFN ed0, with the NIHAY and C non-local ECPs requested under control of the PSEUDO directive.
  2. Restart SCF job, with appropriate use of the SWAP directive to converge the closed-shell SCF.
  3. RHF calculation for the 3A1 state.
  4. CASSCF calculation for the 3A1 state.
  5. 5-reference Direct-CI calculation for the 3A1 state.
Closed-shell SCF Start-up Job 
          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 mainnips
          setenv ed3 dumpnips
          setenv ed0 /scr1/wab/GAMESS-UK/libs/ecplib
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          title
          ni(cch2) 1a1 rhf ,hay's ni, bar's nm ecp's
          mult 1
          super force
          zmat angstrom
          ni
          c 1 nica
          x 2 1.0 1 90.0
          c 2 cacb 3 90.0 1 180.0
          x 4 1.0 2 90.0 3 0.0
          h 4 hcb 2 hcc 5 90.0
          h 4 hcb 2 hcc 5 -90.0
          variables
          nica 2.0895
          cacb 1.3604
          hcb 1.1047
          hcc 122.646
          end
          basis
          s h
          0.032828     13.3615
          0.231208      2.0133
          0.817238      0.4538
          s h
          1.000000      0.1233
          s c
          1.000000      0.4962
          s c
          1.000000      0.1533
          p c
          0.018534     18.1557
          0.115442      3.9864
          0.386206      1.1429
          0.640089      0.3594
          p c
          1.000000      0.1146
          s ni
          -0.4372528 0.6778
          1.1889453 0.1116
          s ni
          1.0000000 0.0387
          p ni
          1.0000000 0.0840
          p ni
          1.0000000 0.0240
          d ni
          0.0360414 42.7200
          0.1938645 11.7600
          0.4596238 3.8170
          0.5599305 1.1690
          d ni
          1.0000000 0.2836
          end
          pseudo nonlocal
          nihay  ni
          c c
          maxcyc 30
          level 2.5 15 1.0
          vectors hcore
          enter
          EOF
Closed-shell SCF Restart Data 
          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 mainnips
          setenv ed3 dumpnips
          setenv ed0 /scr1/wab/GAMESS-UK/libs/ecplib
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart new
          title
          ni(cch2) 1a1 rhf restart ,hay's ni, bar's nm ecp's
          mult 1
          bypass
          super force
          zmat angstrom
          ni
          c 1 nica
          x 2 1.0 1 90.0
          c 2 cacb 3 90.0 1 180.0
          x 4 1.0 2 90.0 3 0.0
          h 4 hcb 2 hcc 5 90.0
          h 4 hcb 2 hcc 5 -90.0
          variables
          nica 2.0895
          cacb 1.3604
          hcb 1.1047
          hcc 122.646
          end
          basis
          s h
          0.032828     13.3615
          0.231208      2.0133
          0.817238      0.4538
          s h
          1.000000      0.1233
          s c
          1.000000      0.4962
          s c
          1.000000      0.1533
          p c
          0.018534     18.1557
          0.115442      3.9864
          0.386206      1.1429
          0.640089      0.3594
          p c
          1.000000      0.1146
          s ni
          -0.4372528 0.6778
          1.1889453 0.1116
          s ni
          1.0000000 0.0387
          p ni
          1.0000000 0.0840
          p ni
          1.0000000 0.0240
          d ni
          0.0360414 42.7200
          0.1938645 11.7600
          0.4596238 3.8170
          0.5599305 1.1690
          d ni
          1.0000000 0.2836
          end
          pseudo nonlocal
          nihay  ni
          c c
          maxcyc 40
          level 3.0 10 1.0
          swap
          4 5
          6 8
          8 10
          10 11
          end
          enter
          EOF
Open-shell SCF Job 
          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 mainnips
          setenv ed3 dumpnips
          setenv ed0 /scr1/wab/GAMESS-UK/libs/ecplib
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart new
          title
          ni(cch2) 3a1 rhf ,hay's ni, bar's nm ecp's
          mult 3
          super force
          bypass
          zmat angstrom
          ni
          c 1 nica
          x 2 1.0 1 90.0
          c 2 cacb 3 90.0 1 180.0
          x 4 1.0 2 90.0 3 0.0
          h 4 hcb 2 hcc 5 90.0
          h 4 hcb 2 hcc 5 -90.0
          variables
          nica 2.0895
          cacb 1.3604
          hcb 1.1047
          hcc 122.646
          end
          basis
          s h
          0.032828     13.3615
          0.231208      2.0133
          0.817238      0.4538
          s h
          1.000000      0.1233
          s c
          1.000000      0.4962
          s c
          1.000000      0.1533
          p c
          0.018534     18.1557
          0.115442      3.9864
          0.386206      1.1429
          0.640089      0.3594
          p c
          1.000000      0.1146
          s ni
          -0.4372528 0.6778
          1.1889453 0.1116
          s ni
          1.0000000 0.0387
          p ni
          1.0000000 0.0840
          p ni
          1.0000000 0.0240
          d ni
          0.0360414 42.7200
          0.1938645 11.7600
          0.4596238 3.8170
          0.5599305 1.1690
          d ni
          1.0000000 0.2836
          end
          pseudo nonlocal
          nihay ni
          c c
          scftype gvb
          maxcyc 50
          level 2.0 3.0 15 1.0 1.0
          open 2 2
          swap
          11 12
          14 15
          end
          enter
          EOF
Eigenvector utilisation in the above job will drive off the default sections of the Dumpfile, with the open-shell SCF module using the closed-shell SCF vectors from section 1 to initiate the SCF process, and writing the SCF open-shell orbitals to sections 4 and 5 (the energy-ordered SCF MOs). These latter orbitals will be used below to instigate the CASSCF processing.

CASSCF Job 

          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 mainnips
          setenv ed3 dumpnips
          setenv ed0 /scr1/wab/GAMESS-UK/libs/ecplib
          setenv ed6 trannips
          setenv ed4 lfornips
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart new
          title
          ni(cch2) 3a1 c2v cas at opt (3 2 2 0), hay's ni, bar's nm ecp's
          mult 3
          super off nosym
          zmat angstrom
          ni
          c 1 nica
          x 2 1.0 1 90.0
          c 2 cacb 3 90.0 1 180.0
          x 4 1.0 2 90.0 3 0.0
          h 4 hcb 2 hcc 5 90.0
          h 4 hcb 2 hcc 5 -90.0
          variables
          nica 2.0895
          cacb 1.3604
          hcb 1.1047
          hcc 122.646
          end
          basis
          s h
          0.032828     13.3615
          0.231208      2.0133
          0.817238      0.4538
          s h
          1.000000      0.1233
          s c
          1.000000      0.4962
          s c
          1.000000      0.1533
          p c
          0.018534     18.1557
          0.115442      3.9864
          0.386206      1.1429
          0.640089      0.3594
          p c
          1.000000      0.1146
          s ni
          -0.4372528 0.6778
          1.1889453 0.1116
          s ni
          1.0000000 0.0387
          p ni
          1.0000000 0.0840
          p ni
          1.0000000 0.0240
          d ni
          0.0360414 42.7200
          0.1938645 11.7600
          0.4596238 3.8170
          0.5599305 1.1690
          d ni
          1.0000000 0.2836
          end
          pseudo nonlocal
          nihay  ni
          c c
          scftype casscf
          config print
          fzc 1 to 7
          doc 8 to 9
          alp 10 to 11
          uoc 12 to 14
          end
          superci 1 to 12
          newton 13 to 20
          hessian 13  to 20
          simul 15 to 20
          vectors 5
          swap
          14 15
          end
          enter
          EOF
Direct-CI Job 
          #!/bin/csh -f
          cd /scr1/user
          setenv ed2 mainnips
          setenv ed3 dumpnips
          setenv ed0 /scr1/wab/GAMESS-UK/libs/ecplib
          setenv ed5 cinips
          setenv ed6 trannips
          /scr1/wab/GAMESS-UK/bin/gamess << EOF
          restart new
          title
          ni(cch2) 3a1 mrsdci (3 2 2 0) ,hay's ni, bar's nm ecp's
          mult 3
          super off nosym
          bypass scf
          zmat angstrom
          ni
          c 1 nica
          x 2 1.0 1 90.0
          c 2 cacb 3 90.0 1 180.0
          x 4 1.0 2 90.0 3 0.0
          h 4 hcb 2 hcc 5 90.0
          h 4 hcb 2 hcc 5 -90.0
          variables
          nica 2.0895
          cacb 1.3604
          hcb 1.1047
          hcc 122.646
          end
          basis
          s h
          0.032828     13.3615
          0.231208      2.0133
          0.817238      0.4538
          s h
          1.000000      0.1233
          s c
          1.000000      0.4962
          s c
          1.000000      0.1533
          p c
          0.018534     18.1557
          0.115442      3.9864
          0.386206      1.1429
          0.640089      0.3594
          p c
          1.000000      0.1146
          s ni
          -0.4372528 0.6778
          1.1889453 0.1116
          s ni
          1.0000000 0.0387
          p ni
          1.0000000 0.0840
          p ni
          1.0000000 0.0240
          d ni
          0.0360414 42.7200
          0.1938645 11.7600
          0.4596238 3.8170
          0.5599305 1.1690
          d ni
          1.0000000 0.2836
          end
          pseudo nonlocal
          nihay  ni
          c c
          runtype ci
          core
          end
          active
          1 to 40
          end
          scftype casscf
          config print
          fzc 1 to 7
          doc 8 to 9
          alp 10 to 11
          uoc 12 to 14
          end
          superci 1 to 12
          newton 13 to 20
          hessian 13  to 20
          simul 15 to 20
          direct 20 14 26
          spin triplet
          conf
          2 2 2 2 2 2 2 2 2 1 1 0 0 0
          2 2 2 2 2 2 2 2 1 2 0 0 1 0
          2 2 2 2 2 2 2 2 1 1 1 0 1 0
          2 2 2 2 2 2 2 2 0 1 1 0 2 0
          2 2 2 2 2 2 2 1 2 2 0 1 0 0
          2 2 2 2 2 2 2 1 2 1 1 1 0 0
          vprint 100 0.01
          maxcyc 10
          enter
          EOF
next up previous contents
Next: 23 Table-CI Calculations of Up: GAMESS-UK part12 Previous: 21 Table-CI calculations on   Contents