NWCHEM: Difference between revisions
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| Line 114: | Line 114: | ||
memory total 2000 mb | memory total 2000 mb | ||
Title "pyr_TSA1_ts1_NEW_F" | Title "pyr_TSA1_ts1_NEW_F" | ||
start pyr_TSA1_ts1_NEW_F | start pyr_TSA1_ts1_NEW_F | ||
permanent_dir /home/abraga/FREQ/N4N4 | permanent_dir /home/abraga/FREQ/N4N4 | ||
scratch_dir /scratch/abraga | scratch_dir /scratch/abraga | ||
echo | echo | ||
charge -1 | charge -1 | ||
geometry units angstrom | geometry units angstrom | ||
C 6.59949101 -0.83210134 1.38731225 | C 6.59949101 -0.83210134 1.38731225 | ||
| Line 165: | Line 165: | ||
symmetry C1 | symmetry C1 | ||
end | end | ||
basis "ao basis" cartesian print | basis "ao basis" cartesian print | ||
H library "6-31+G*" | H library "6-31+G*" | ||
| Line 184: | Line 184: | ||
Pd library "LANL2DZ ECP" | Pd library "LANL2DZ ECP" | ||
end | end | ||
ecce_print ecce_pyr_TSA1_ts1_NEW_F.out | ecce_print ecce_pyr_TSA1_ts1_NEW_F.out | ||
driver | driver | ||
MAXITER 100 | MAXITER 100 | ||
| Line 192: | Line 192: | ||
PRINT hvecs | PRINT hvecs | ||
end | end | ||
dft | dft | ||
XC b3lyp | XC b3lyp | ||
| Line 200: | Line 200: | ||
ITERATIONS 200 | ITERATIONS 200 | ||
end | end | ||
task dft freq | task dft freq | ||
Revision as of 11:53, 3 October 2007
NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
Graphical Interfaces
Input Examples
Constrained optimize
memory total 900 mb Title "pyr_TSA1_cpu4aP1" start pyr_TSA1_cpu4aP1 permanent_dir /home/abraga/TESTES/N4N4/NEW scratch_dir /scratch/abraga echo charge -1 geometry units angstrom NOAUTOZ C 6.096249 -2.607142 1.458912 C 5.284575 -1.477757 1.293028 C 4.598791 -1.219214 0.090980 C 4.784018 -2.149212 -0.949763 C 5.592446 -3.281580 -0.801490 C 6.252219 -3.519870 0.410281 B 3.602947 0.064985 -0.067686 O 3.979564 1.103880 0.881252 O 2.152073 -0.427064 0.287167 Pd -0.140261 0.603060 0.086596 Br 1.183914 3.135933 -0.527171 C -2.047056 -0.038380 0.050047 P -0.563495 1.874796 2.003614 P 0.452183 -0.717492 -1.747006 O 3.517610 0.490131 -1.471444 H -1.336261 1.349803 3.074353 H -1.227032 3.107247 1.847749 H 0.562609 2.303485 2.731441 H 0.567424 -2.098851 -1.499932 H 1.736287 -0.373485 -2.226611 H -0.340100 -0.775441 -2.926373 H 3.365209 1.850927 0.791935 H 3.167148 1.395402 -1.504555 H 2.165897 -0.827335 1.169068 H 5.186156 -0.762154 2.107313 H 4.289999 -1.967600 -1.902681 H 5.714090 -3.977779 -1.631521 H 6.883420 -4.399320 0.531969 H 6.613706 -2.772444 2.404133 C -2.937895 0.493618 -0.908111 C -4.263612 0.065947 -0.930609 C -4.663156 -0.886505 0.009249 C -3.734924 -1.365510 0.928839 H -2.590781 1.235915 -1.620700 H -4.966573 0.462797 -1.657653 H -4.015634 -2.104888 1.675809 N -2.460176 -0.943447 0.943601 Br -6.481379 -1.532772 0.042970 symmetry C1 end basis "ao basis" cartesian print H library "6-31+G*" O library "6-31+G*" C library "6-31+G*" N library "6-31+G*" B library "6-31+G*" P library "6-31+G*" Br library "LANL2DZ ECP" Br P 0.0376 1.00 Br D 0.428 1.00 Pd library "LANL2DZ ECP" end ecp Br library "LANL2DZ ECP" Pd library "LANL2DZ ECP" end ecce_print ecce_pyr_TSA1_cpu2aP1.out driver MAXITER 100 EPREC 1E-8 PRINT hvecs end dft XC b3lyp mult 1 mulliken decomp ITERATIONS 200 end constraints fix atom 7:24 fix atom 30:38 end task dft optimize
Frequency calculation
memory total 2000 mb Title "pyr_TSA1_ts1_NEW_F" start pyr_TSA1_ts1_NEW_F permanent_dir /home/abraga/FREQ/N4N4 scratch_dir /scratch/abraga echo charge -1 geometry units angstrom C 6.59949101 -0.83210134 1.38731225 C 5.50537251 0.03214041 1.24919909 C 4.74664580 0.09579755 0.06471260 C 5.15425156 -0.74650311 -0.98771704 C 6.24576323 -1.61423008 -0.86763050 C 6.97467877 -1.66476498 0.32716953 B 3.43608898 1.06079024 -0.06395314 O 3.53627874 2.16113756 0.88553850 O 2.17937422 0.19440585 0.31307032 Pd -0.30723312 0.55293710 0.11311686 Br 0.26689201 3.35540556 -0.48804561 C -1.96089747 -0.59659568 0.07816562 P -1.07129466 1.65227855 2.03361295 P 0.61656995 -0.55647923 -1.72462588 O 3.21524233 1.44995532 -1.46365259 H -1.68198991 0.93288921 3.09631880 H -2.04132049 2.66101479 1.87638204 H -0.10881770 2.36441135 2.77415172 H 1.10632395 -1.85243064 -1.47360776 H 1.75618951 0.12600372 -2.20868546 H -0.13415390 -0.83238255 -2.89998014 H 2.74428072 2.71821147 0.81029593 H 2.62736616 2.22277827 -1.48914450 H 2.31033795 -0.17781339 1.19755139 H 5.23427972 0.69194363 2.07138669 H 4.60749113 -0.70474864 -1.92809311 H 6.53372264 -2.24834312 -1.70628900 H 7.82566820 -2.33743085 0.42685075 H 7.16516041 -0.85096480 2.31900832 C -2.98567619 -0.30329973 -0.84860275 C -4.13980276 -1.08398251 -0.87008306 C -4.23614494 -2.14073709 0.03848573 C -3.19039292 -2.37079484 0.92805581 H -2.87474271 0.52958288 -1.53646817 H -4.94202148 -0.87631392 -1.57246237 H -3.23629400 -3.18317594 1.65007538 N -2.08412831 -1.60923715 0.94218605 Br -5.80008505 -3.27022552 0.06950723 symmetry C1 end basis "ao basis" cartesian print H library "6-31+G*" O library "6-31+G*" C library "6-31+G*" N library "6-31+G*" B library "6-31+G*" P library "6-31+G*" Br library "LANL2DZ ECP" Br P 0.0392 1.00 Br D 0.428 1.00 Pd library "LANL2DZ ECP" end ecp Br library "LANL2DZ ECP" Pd library "LANL2DZ ECP" end ecce_print ecce_pyr_TSA1_ts1_NEW_F.out driver MAXITER 100 EPREC 1E-8 PRINT hvecs end dft XC b3lyp mult 1 mulliken decomp ITERATIONS 200 end task dft freq
Important notes
- The total memory per node must be restricted to the amounts of physical memory on a node. Hence, in Infi, we have to use not more than 2Gb per job.