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Total SCF energy: -380.329008048... Total CCSD energy: -381.684999... Total CCSD(T) energy: -381.72730035... |
b. TCE CCSD(T)
The input file that follows (generated with ./make_nwchem_input.py w7 ccsd-t cc-pvtz energy) is the one that must be used. The only lines that you can change are noted as such.
This input should produce the same answers as 1a but uses a completely different implementation, with different algorithms.
| Code Block |
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echo
start w7_ccsd-t_cc-pvtz_energy
memory stack 1000 mb heap 100 mb global 1000 mb noverify # you can change this
permanent_dir . # you can change this
scratch_dir /tmp # you can change this
geometry units angstrom
O -0.46306507 -2.84560143 0.34712980
H -0.31185448 -3.74723642 0.05234746
H -0.60259983 -2.31575342 -0.47038548
O 1.84489062 0.25067396 -1.20027152
H 2.63515099 0.41824386 -1.72121662
H 1.46223315 1.13476086 -0.99006607
O -0.36089385 1.06267739 1.87503037
H -0.44058089 1.21621663 2.82039947
H 0.24249561 0.27291766 1.77033787
O 1.25770268 -0.94282108 1.34833194
H 0.73624113 -1.73036585 1.09041584
H 1.67299069 -0.65240393 0.51959506
O 0.51098073 2.46987019 -0.40854717
H 0.33154661 2.21905129 0.51484431
H -0.36738878 2.41346155 -0.80745002
O -0.68279808 -1.06009111 -1.69106587
H -1.23658236 -0.35698007 -1.31005956
H 0.20346941 -0.66506167 -1.72575016
O -2.06529537 1.02745574 -0.29419144
H -1.67380330 0.97232115 0.60004746
H -3.01776458 0.99606215 -0.16747231
end
basis "ao basis" spherical noprint
* library cc-pvtz
end
scf
semidirect memsize 100000000 filesize 0 # you can change this
singlet
rhf
thresh 1e-7
maxiter 100
noprint "final vectors analysis" "final vector symmetries"
end
tce
freeze atomic
scf
ccsd(t)
thresh 1e-6
maxiter 100
2eorb
2emet 13 # you can change this (14 is another good option)
attilesize 40 # you can change this, but it probably won't matter
tilesize 16 # you can change this
end
set tce:nts T # you can change this - it impacts only the CCSD iterations
set tce:xmem 1000 # you can change this - it impacts (T) algorithm and memory
task tce energy |
c. Density functional theory
The input file that follows (generated with ./make_nwchem_input.py w21 b3lyp cc-pvtz energy) is the one that must be used. The only lines that you can change are noted as such.
| Code Block |
|---|
echo
start w21_b3lyp_cc-pvtz_energy
memory stack 1000 mb heap 100 mb global 1000 mb noverify # you can change this
permanent_dir . # you can change this
scratch_dir /tmp # you can change this
geometry units angstrom
O 2.88102880 1.35617710 -1.35936865
H 2.58653411 2.28696609 -1.45609052
H 3.32093709 1.29343465 -0.49116710
O 0.32179453 0.62629846 -0.94851226
H 1.26447032 0.88843717 -1.07026883
H -0.21718807 1.36563667 -1.31919284
O -0.16007111 -1.63872066 -2.31840571
H 0.01823460 -0.80812840 -1.82332661
H 0.10093174 -2.33288028 -1.67894566
O -2.84753775 -0.70659788 1.22536498
H -2.82066138 -1.51379494 1.77020749
H -2.78672686 -1.02520290 0.29442139
O -1.28347305 2.64257815 -1.71714330
H -1.51430450 2.88443923 -0.79572381
H -2.09726640 2.24298480 -2.07172804
O -3.72092200 1.16535937 -2.05155378
H -3.96467209 1.40975690 -1.12274906
H -4.48373842 1.39703848 -2.59023807
O -2.75707813 -1.44066167 -1.41017665
H -3.20125609 -0.67001218 -1.80694890
H -1.88535531 -1.49090783 -1.86154221
O -2.18430745 -4.00503366 -0.11745556
H -2.58170529 -3.32141555 -0.67897787
H -1.24901286 -4.03122679 -0.38234526
O 3.76378263 0.84987648 1.25359107
H 4.64925014 0.99382151 1.60153466
H 3.59269678 -0.12230330 1.37734803
O 3.25939067 -1.73586556 1.54809767
H 2.38789220 -1.97346725 1.90398296
H 3.34047461 -2.24000005 0.71725832
O 0.47067808 -2.08139855 2.05406984
H -0.31565776 -2.51643817 2.42960695
H 0.20916882 -1.14318846 1.97673663
O 0.84341794 4.45219154 1.19543335
H 1.22169208 3.69174389 1.70700542
H 1.12534416 5.24681772 1.65820509
O 3.29073454 -3.06649080 -0.92760728
H 4.01092916 -3.62238167 -1.23916202
H 3.16110064 -2.37099393 -1.62514329
O -2.13311585 -3.15170259 2.41174304
H -2.19514114 -3.57941119 1.51889439
H -2.56149431 -3.75503610 3.02609742
O 1.49292018 3.74546296 -1.50486304
H 1.31323368 4.10353119 -0.61794466
H 0.61187301 3.56898981 -1.86464476
O -0.48284790 0.54531195 1.58871855
H -0.15462414 0.54530283 0.65343103
H -1.36928803 0.11358922 1.52480652
O 2.72236852 -1.18342053 -2.72120243
H 1.76763800 -1.29146509 -2.86748821
H 2.83269882 -0.26932242 -2.40792605
O 1.64182263 2.24659436 2.46745517
H 2.41153336 1.77257628 2.10024166
H 0.91471507 1.60671414 2.41570272
O -4.10080206 1.73028823 0.54526604
H -3.83492913 0.90816710 0.99225907
H -3.44369737 2.38297040 0.83399222
O -1.60618492 3.09549014 1.00019438
H -0.94029673 3.78712081 1.16680637
H -1.18360076 2.28420300 1.34174432
O 0.57200422 -3.46363889 -0.35742274
H 0.57764102 -2.95313709 0.47874423
H 1.51287263 -3.60041770 -0.56712755
end
basis "ao basis" spherical noprint
* library cc-pvtz
end
# you can remove this entire block if you want
scf
direct # you can change this
singlet
rhf
thresh 1e-7
maxiter 100
vectors input atomic output w21_scf_cc-pvtz.movecs
noprint "final vectors analysis" "final vector symmetries"
end
task scf energy ignore
# /end thing you can remove
dft
direct # you can change this
xc b3lyp
grid fine
iterations 100
vectors input w21_scf_cc-pvtz.movecs # remove this if you remove the block above
noprint "final vectors analysis" "final vector symmetries"
end
task dft energy |
2. Obtain an IPM profile for the application and submit the results as a PDF file (don’t submit the raw ipm_parse -html data.) What are the top three MPI calls used?
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