input and output
This commit is contained in:
parent
dc79358c1e
commit
52bcc20123
31
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
Normal file
31
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
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$comment
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SF-ADC2-X
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)-X
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BASIS = 6-31+G*
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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EE_TRIPLETS = 2
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EE_SINGLETS = 2
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SF_STATES = 2
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PURECART = 1111
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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1207
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log
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1207
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log
Normal file
File diff suppressed because it is too large
Load Diff
11
SF-ADC/sf-adc2-x/q_chem
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11
SF-ADC/sf-adc2-x/q_chem
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#!/bin/bash
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#SBATCH --job-name=cbutadiene
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#SBATCH --nodes=1
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#SBATCH -n 16
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#SBATCH -p q-chem
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#g09 cbutadiene_opt.com
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qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_x_6_31G_d.log
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31
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp
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31
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp
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$comment
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SF-ADC2
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)
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BASIS = 6-31+G*
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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EE_TRIPLETS = 2
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EE_SINGLETS = 2
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SF_STATES = 2
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PURECART = 1111
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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1169
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log
Normal file
1169
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log
Normal file
File diff suppressed because it is too large
Load Diff
11
SF-ADC/sf-adc2/q_chem
Executable file
11
SF-ADC/sf-adc2/q_chem
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#!/bin/bash
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#SBATCH --job-name=cbutadiene
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#SBATCH --nodes=1
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#SBATCH -n 16
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#SBATCH -p q-chem
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#g09 cbutadiene_opt.com
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qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_6_31G_d.log
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31
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp
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31
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp
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$comment
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SF-ADC3
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$end
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$molecule
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0 3
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C -0.78248546 -0.67208001 0.00000000
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C 0.78248546 -0.67208001 0.00000000
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C -0.78248546 0.67208001 0.00000000
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C 0.78248546 0.67208001 0.00000000
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H -1.54227765 -1.43404123 -0.00000000
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H 1.54227765 -1.43404123 0.00000000
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H -1.54227765 1.43404123 0.00000000
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H 1.54227765 1.43404123 -0.00000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(3)
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BASIS = 6-31+G*
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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EE_TRIPLETS = 2
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EE_SINGLETS = 2
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SF_STATES = 2
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PURECART = 1111
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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1200
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log
Normal file
1200
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log
Normal file
File diff suppressed because it is too large
Load Diff
11
SF-ADC/sf-adc3/q_chem
Executable file
11
SF-ADC/sf-adc3/q_chem
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#!/bin/bash
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#SBATCH --job-name=cbutadiene
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#SBATCH --nodes=1
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#SBATCH -n 16
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#SBATCH -p q-chem
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#g09 cbutadiene_opt.com
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qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp 6-31+G_d/CBD_sf_adc3_6_31G_d.log
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49
SF-ADC/sf-adc3/slurm-1151682.out
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49
SF-ADC/sf-adc3/slurm-1151682.out
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You are running Q-Chem version: 5.2.1
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QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
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unset QCLOCALSCR ...
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#
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# job setting
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#
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local host: compute-3-0.local
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current dir: /mnt/beegfs/emonino/CBD_Denis/SF-ADC/sf-adc3
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input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
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output file: 6-31+G_d/CBD_sf_adc3_6_31G_d.log
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nprocs : 0
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nthreads : 1
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#
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# qchem installation setting
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#
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QC: /share/apps/common/q-chem/5.2.1
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QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
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QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
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QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
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PARALLEL: -DSERIAL
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QCMPI: seq
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#
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# qchem directory setting
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#
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qcrun: qchem47449
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QCSCRATCH: /mnt/beegfs/tmpdir
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QCLOCALSCR:
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QCTMPDIR: /mnt/beegfs/tmpdir
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QCFILEPREF: /mnt/beegfs/tmpdir/qchem47449
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QCSAVEDIR:
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workdirs: /mnt/beegfs/tmpdir/qchem47449
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workdir0: /mnt/beegfs/tmpdir/qchem47449
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partmpdirs =
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#
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# parallel setting
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#
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invalid QCMPI (seq) option
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QCRSH: ssh
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QCMPI: seq
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QCMPIRUN:
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QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem47449/hostfile
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#
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# env setting
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#
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exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
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remove work dirs /mnt/beegfs/tmpdir/qchem47449.0 -- /mnt/beegfs/tmpdir/qchem47449.-1
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rm -rf /mnt/beegfs/tmpdir/qchem47449
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