From NWChem
You are viewing a single post from the thread title above

Just Got Here
Threads 1
Posts 1


5:13:41 AM PDT  Mon, Mar 9th 2015 

Hi, I'm trying to use geometry adjust and zcoord to do a PES scan which I have done before but am getting problems. This involves the approach of a solvent ligand towards a metal centre and was initially having trouble I think because they were too far part and the autoz was failing. I increased cvr_scalling from 1.3 to 2.5 to compensate based on advise in another thread and it seemed to stop crashing and is running, however, the bond I am specifying to remain constant during optimisation is most definitely not remaining of constant length... I specify 3.86 angstroms in the first step, it reduced to 3.7, in the second step (3.84 angstroms) it elongates to 7.74... where have I gone wrong in my input, I presumable have misunderstood the cvr_scaling bit as I assumed that this merely told the program how far things could be away from each other to be bonded and therefore appear in zmat...
geometry adjust
zcoord
cvr_scaling 2.5
bond 3 31 3.86 RuN constant
end
end
dft
vectors atomic
end
driver
maxiter 500
xyz 386
end
task dft optimize
Top bit of input file:
echo
start ru_pytz_dMCa_mecn_coord
charge 2
geometry
C 0.9041 6.4201 0.2186
C 0.7085 4.9769 0.1458
N 0.5549 3.8358 0.0884
H 0.0387 6.8842 0.0297
H 1.5860 6.6992 0.4575
H 1.2218 6.6682 1.1338
N 0.4632 0.3302 3.0200
N 1.3448 0.1124 3.9196
C 2.3038 0.8816 3.3460
C 1.9783 0.9042 2.0101
N 0.8406 0.1460 1.8671
N 2.4060 1.7761 1.3763
N 3.4345 2.4699 0.8917
C 3.5444 2.3278 0.4553
C 2.5104 1.4893 0.8002
N 1.8475 1.1824 0.3598
C 1.1893 0.2403 5.3309
C 4.2707 3.2683 1.7887
N 2.6913 1.7994 1.0960
N 3.0893 3.0708 1.2034
C 2.1168 3.9247 0.8012
C 1.0694 3.1087 0.4301
N 1.4721 1.8194 0.6305
N 2.2099 2.6268 0.7684
N 2.1964 3.9657 0.8162
C 1.0058 4.4573 0.3960
C 0.2656 3.3382 0.0788
N 1.0466 2.2489 0.3265
C 4.4284 3.3880 1.6987
C 3.3749 4.7018 1.2708
Ru 0.0023 0.0187 0.0591
H 3.1030 1.3302 3.9128
H 4.3144 2.8187 1.0272
H 1.0168 0.6593 5.9213
H 0.3296 0.9005 5.4084
H 2.0828 0.7535 5.6852
H 4.1814 4.3248 1.5366
H 5.3099 2.9516 1.7049
H 3.9148 3.1010 2.8017
H 2.2447 4.9947 0.8128
H 0.7966 5.5139 0.3596
H 4.3570 4.0327 2.5743
H 4.9062 2.4509 1.9716
H 5.0070 3.8836 0.9191
H 3.1113 5.3420 2.1122
H 4.1140 3.9700 1.5857
H 3.7770 5.3048 0.4566
C 2.7548 0.7918 0.7768
C 2.1371 0.5448 2.0713
N 0.8323 0.1594 1.9965
C 0.1632 0.0657 3.1394
C 0.7523 0.0648 4.3895
C 2.0883 0.4473 4.4692
C 2.7874 0.6925 3.2934
C 3.9882 1.2147 0.3343
N 3.8757 1.2472 1.0177
N 2.6618 0.8749 1.4224
N 1.9894 0.5992 0.3410
C 4.8825 1.6479 2.0008
H 0.8746 0.3518 3.0287
H 0.1675 0.1288 5.2802
H 2.5772 0.5570 5.4304
H 3.8265 0.9983 3.3219
H 4.8986 1.4861 0.8428
H 4.4914 1.4067 2.9855
H 5.0674 2.7196 1.9282
H 5.8058 1.0972 1.8247
end
basis
Ru library stuttgart_rsc_1997_ecp
C library 6311G*
N library 6311G*
H library 6311G*
end
ecp
Ru library stuttgart_rsc_1997_ecp
end
dft
direct
xc b3lyp
mult 3
iterations 500
end
geometry adjust
zcoord
cvr_scaling 2.5
bond 3 31 3.86 RuN constant
end
end
dft
vectors atomic
end
driver
maxiter 500
xyz 386
end
task dft optimize
geometry adjust
zcoord
cvr_scaling 2.5
bond 3 31 3.84 RuN constant
end
end
dft
vectors atomic
end
driver
maxiter 500
xyz 384
end
task dft optimize



AWC's:
2.5.10 MediaWiki  Stand Alone Forum Extension
Forum theme style by: AWC