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This commit is contained in:
EnzoMonino 2021-01-25 21:03:02 +01:00
parent dc79358c1e
commit 52bcc20123
10 changed files with 3751 additions and 0 deletions
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31
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp Normal file
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$comment
SF-ADC2-X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1207
SF-ADC/sf-adc2-x/6-31+G_d/CBD_sf_adc2_x_6_31G_d.log Normal file
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11
SF-ADC/sf-adc2-x/q_chem Executable file
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#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
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

31
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp Normal file
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$comment
SF-ADC2
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1169
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log Normal file
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11
SF-ADC/sf-adc2/q_chem Executable file
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@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_6_31G_d.log

31
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.inp Normal file
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$comment
SF-ADC3
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(3)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

1200
SF-ADC/sf-adc3/6-31+G_d/CBD_sf_adc3_6_31G_d.log Normal file
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11
SF-ADC/sf-adc3/q_chem Executable file
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#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_adc3_6_31G_d.inp 6-31+G_d/CBD_sf_adc3_6_31G_d.log

49
SF-ADC/sf-adc3/slurm-1151682.out Normal file
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD_Denis/SF-ADC/sf-adc3
input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
output file: 6-31+G_d/CBD_sf_adc3_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem47449
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem47449
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem47449
workdir0: /mnt/beegfs/tmpdir/qchem47449
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem47449/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem47449.0 -- /mnt/beegfs/tmpdir/qchem47449.-1
rm -rf /mnt/beegfs/tmpdir/qchem47449