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| Line 14: |
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| [[Constrained optimize]] | | [[Constrained optimize]] |
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| '''Frequency calculation'''
| | [[Frequency calculation]] |
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| memory total 2000 mb
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|
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| Title "pyr_TSA1_ts1_NEW_F"
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|
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| start pyr_TSA1_ts1_NEW_F
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| permanent_dir /home/abraga/FREQ/N4N4
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| scratch_dir /scratch/abraga
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| echo
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|
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| charge -1
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|
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| geometry units angstrom
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| C 6.59949101 -0.83210134 1.38731225
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| C 5.50537251 0.03214041 1.24919909
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| C 4.74664580 0.09579755 0.06471260
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| C 5.15425156 -0.74650311 -0.98771704
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| C 6.24576323 -1.61423008 -0.86763050
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| C 6.97467877 -1.66476498 0.32716953
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| B 3.43608898 1.06079024 -0.06395314
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| O 3.53627874 2.16113756 0.88553850
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| O 2.17937422 0.19440585 0.31307032
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| Pd -0.30723312 0.55293710 0.11311686
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| Br 0.26689201 3.35540556 -0.48804561
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| C -1.96089747 -0.59659568 0.07816562
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| P -1.07129466 1.65227855 2.03361295
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| P 0.61656995 -0.55647923 -1.72462588
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| O 3.21524233 1.44995532 -1.46365259
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| H -1.68198991 0.93288921 3.09631880
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| H -2.04132049 2.66101479 1.87638204
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| H -0.10881770 2.36441135 2.77415172
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| H 1.10632395 -1.85243064 -1.47360776
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| H 1.75618951 0.12600372 -2.20868546
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| H -0.13415390 -0.83238255 -2.89998014
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| H 2.74428072 2.71821147 0.81029593
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| H 2.62736616 2.22277827 -1.48914450
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| H 2.31033795 -0.17781339 1.19755139
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| 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
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| 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
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| H -3.23629400 -3.18317594 1.65007538
| |
| N -2.08412831 -1.60923715 0.94218605
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| Br -5.80008505 -3.27022552 0.06950723
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| symmetry C1
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| end
| |
|
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| basis "ao basis" cartesian print
| |
| H library "6-31+G*"
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| O library "6-31+G*"
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| C library "6-31+G*"
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| N library "6-31+G*"
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| B library "6-31+G*"
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| P library "6-31+G*"
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| Br library "LANL2DZ ECP"
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| Br P
| |
| 0.0392 1.00
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| Br D
| |
| 0.428 1.00
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| Pd library "LANL2DZ ECP"
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| end
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| ecp
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| Br library "LANL2DZ ECP"
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| Pd library "LANL2DZ ECP"
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| end
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|
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| ecce_print ecce_pyr_TSA1_ts1_NEW_F.out
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|
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| driver
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| MAXITER 100
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| EPREC 1E-8
| |
| PRINT hvecs
| |
| end
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|
| |
| dft
| |
| XC b3lyp
| |
| mult 1
| |
| mulliken
| |
| decomp
| |
| ITERATIONS 200
| |
| end
| |
|
| |
| task dft freq
| |
|
| |
|
| == Important notes == | | == Important notes == |
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
ECCE
Jmol
Input Examples
Constrained optimize
Frequency calculation
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.
FAQ
Official FAQ's webpage
Links
NWChem Website
NWChem from Wikipedia