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Path optimization by locally updated planes method (LUP)

LUP path optimization (LUP)

The locally updated planes (LUP) method is one of conventional path optimization methods, and path points evenly distributed along a given path are moved to lower energy points in the hyperplane perpendicular to the path tangent. In the GRRM17 program, the two end points and all local maxima are optimized directly to minima and maxima, respectively, without the constraint to the hyperplane. In default (see MaxLUPITR and LUPSize options), the path point relaxation is done 10 times with a relatively large path point interval (1.0 Å) and then 5 times with a small path point interval (0.5 Å). Along the resulting LUP path, approximate EQs and TSs are obtained as local minima and maxima, respectively. Then, these approximate EQs and TSs on the LUP path are optimized to actual EQs and TSs by the quasi-Newton methods implemented in the GRRM17 program.

A LUP calculation can be applied to an AFIR path, a LUP path, or an IRC path (so that you should use %InFile option). Here is an example input for a LUP path optimization from an AFIR path, which is obtained by a MC-AFIR calculation:

%infile=aldol_mc_afir_EQ0
LUP/B3LYP/6-31G
 
0 1
C         -1.953694358578          0.051428373301         -0.462381672082
O         -2.874202130646         -0.064517892271          0.347537662192
H         -1.221862356669         -0.754329860961         -0.638252756531
H         -1.808350872749          0.967674780659         -1.058303513918
C          2.077685115129          0.114719409486          0.023518638131
C          1.393292368474          1.261286104642          0.077854069069
O          1.551552360906         -1.171195222175          0.015398868257
H          3.158480450285          0.062149788186         -0.021818187026
H          0.307941770709          1.295821650032          0.122961746594
H          1.915355307819          2.209783744408          0.078372933902
H          0.573817135316         -1.165646996063          0.055445560334
 

The first line (%InFile=aldol_mc_afir_EQ0) specifies the file name (without .log) in which the AFIR path is contained.

In general, the %InFile=yyy option for a LUP calculation requires an AFIR path in *.log (from a MIN calculation with the Add Interaction … END keyword), an AFIR path in *_EQn.log (from a MC-AFIR calculation), an AFIR path in *_PTn.log (from a SC-AFIR calculation), a LUP path in *_LUPINP.log (from a LUP calculation), a LUP path in *_PTn.log (from a SC-AFIR or RePATH calculation), an IRC path in *.log (from an IRC or SADDLE+IRC calculation), an IRC path in *_TSn.log (from a SC-AFIR, RePATH, or ReStruct calculation), or a meta-IRC path in *_DCn.log (from a SC-AFIR, RePATH, or ReStruct calculation). The yyy.log should exist in the same working directory. The initial geometry in the input xxx.com has no meaning (though necessary to read the atoms), and all required structures are read from yyy.log.

Here is an output can be found in xxx.log:

LUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPL
ITR. 0 of LUP-path optimization
 
# NODE 0
C         -0.540936514510          0.642893723683          0.666366212385
O          0.026751246314          0.125252441047          1.628928174905
H         -0.105004419262          1.492775128740          0.115530615210
H         -1.517832851012          0.286285985996          0.299951804105
C          0.568973384233         -0.053494217478         -0.791852842498
C         -0.262880591377          0.673833504707         -1.543500569145
O          0.268899839016         -1.228357438722         -0.113538516775
H          1.607310832988          0.204482332750         -0.623802280651
H         -1.302735396999          0.400164089027         -1.701678825180
H          0.086155801452          1.577613934590         -2.026773044611
H         -0.663847278893         -1.495343702957         -0.241217177722
ENERGY    = -268.091781022859
 

 
-------------------------------------------------------------------------
ITR. 13 of LUP-path optimization
 
# NODE 0
C         -0.742551935628          0.936084986968          1.097926149893
O         -0.202134442733          0.207218274796          1.934827661917
H         -0.299284517569          1.880640780253          0.750610768867
H         -1.722503159561          0.687198450472          0.655014698167
C          0.696300504755         -0.232415167959         -1.083975963036
C         -0.186619760858          0.524258416987         -1.750700766807
O          0.465428290033         -1.441587412972         -0.461555576447
H          1.730742824561          0.054652148219         -0.940810034254
H         -1.220568500843          0.230492629410         -1.907638675397
H          0.128637922939          1.463575115959         -2.188862237096
H         -0.482593173144         -1.684012440752         -0.436422475782
ENERGY    = -268.220508388180
 

 
# NODE 7
C         -0.799437404137          0.762331309228          0.352111510183
O         -1.247354530513         -0.507813820416          0.887744300182
H         -0.025637701445          1.210701484679          0.991919490518
H         -1.673514950244          1.416452375029          0.368226805190
C          0.924559264521         -0.291205028464         -1.184771591973
C         -0.268991658043          0.622200269539         -1.079882877043
O          1.332566669955         -1.004698578319         -0.254631233744
H          1.441838523099         -0.313839167536         -2.160355759285
H         -1.058151007537          0.215468379994         -1.731947289308
H         -0.001070387506          1.601918778836         -1.503492774778
H         -0.459952766206         -1.085410221210          0.983492970082
ENERGY    = -268.269094176107
 
---Profile of LUP path
   Node       Length (ang)        Energy (hartree)
      0     0.000000000000       -268.220508388180
      1     0.898477282348       -268.225752044790
      2     1.776325219893       -268.229731540588
      3     2.682765650256       -268.230054415666
      4     3.597964932058       -268.219897136302
      5     4.499879327044       -268.256246447228
      6     5.415078882306       -268.266597677943
      7     6.326287399619       -268.269094176107
 
The first criteria met: the number of nodes will be increased
 
-------------------------------------------------------------------------
ITR. 0 of LUP-path optimization
 
# NODE 0
C         -0.754180686372          0.952288544310          1.120134850603
O         -0.224728697283          0.212512448044          1.953019311227
H         -0.301418416772          1.897048592562          0.786720881141
H         -1.729982531847          0.713011270257          0.663081375427
C          0.703922143985         -0.239856602002         -1.098714990789
C         -0.184619117548          0.516462829784         -1.757697665637
O          0.477435904752         -1.450575509442         -0.476531390871
H          1.739826626209          0.045873939981         -0.963420628905
H         -1.219093192981          0.220837986709         -1.907880747892
H          0.126524592589          1.456127813496         -2.197805838660
H         -0.468832572780         -1.697625532319         -0.452491605619
ENERGY    = -268.221390687753
 

 
---Profile of LUP path
   Node       Length (ang)        Energy (hartree)
      0     0.000000000000       -268.221390687753
      1     0.477939237277       -268.224097082885
      2     0.935452872487       -268.226111667836
      3     1.413179948584       -268.228045207086
      4     1.817732132045       -268.229895093464
      5     2.295654561024       -268.230251486693
      6     2.723730049015       -268.230070589556
      7     3.201489840649       -268.226419046155
      8     3.679352323109       -268.220063391880
      9     4.141193926599       -268.210961623540
     10     4.591059094014       -268.256551858671
     11     5.053201547855       -268.262830886056
     12     5.515351292397       -268.266553410222
     13     5.973987176447       -268.267662744665
     14     6.436470735241       -268.269094176107
 
-------------------------------------------------------------------------
ITR. 4 of LUP-path optimization
 
# NODE 0
C         -0.773994718404          0.978934126166          1.161426674691
O         -0.263178190385          0.219065924382          1.987235381331
H         -0.304663934504          1.923184490757          0.848343056108
H         -1.745512433345          0.758997234549          0.687065731515
C          0.716009300419         -0.252012610582         -1.123929683527
C         -0.178916687732          0.501261470599         -1.777909880367
O          0.498454094071         -1.465599998342         -0.502397386099
H          1.753075788711          0.034333558845         -0.999680766481
H         -1.214956065873          0.204054147925         -1.914430919191
H          0.125016649324          1.442545678371         -2.219053595356
H         -0.446479750327         -1.718658241286         -0.478255062600
ENERGY    = -268.222601183323
 

 
# NODE 14
C         -0.799437404137          0.762331309228          0.352111510183
O         -1.247354530513         -0.507813820416          0.887744300182
H         -0.025637701445          1.210701484679          0.991919490518
H         -1.673514950244          1.416452375029          0.368226805190
C          0.924559264521         -0.291205028464         -1.184771591973
C         -0.268991658043          0.622200269539         -1.079882877043
O          1.332566669955         -1.004698578319         -0.254631233744
H          1.441838523099         -0.313839167536         -2.160355759285
H         -1.058151007537          0.215468379994         -1.731947289308
H         -0.001070387506          1.601918778836         -1.503492774778
H         -0.459952766206         -1.085410221210          0.983492970082
ENERGY    = -268.269094176107
 
---Profile of LUP path
   Node       Length (ang)        Energy (hartree)
      0     0.000000000000       -268.222601183323
      1     0.483359493691       -268.224739596354
      2     0.958552275046       -268.226533996052
      3     1.439840640028       -268.228716447330
      4     1.888843706965       -268.230445024702
      5     2.368594170807       -268.230774869603
      6     2.843942368375       -268.230093274801
      7     3.327938988742       -268.227385072849
      8     3.810853493258       -268.221477059109
      9     4.285210659171       -268.213223107850
     10     4.782283977176       -268.255251592894
     11     5.247618796102       -268.262738225362
     12     5.743649000375       -268.266304620395
     13     6.237062183556       -268.268159192358
     14     6.733600329565       -268.269094176107
 
---Approximate TS geometry (NODE 9)
C         -0.761186399355          0.845426482893          0.576223721559
O         -0.752884422272         -0.352677236578          1.191478415783
H         -0.001399565106          1.578199328548          0.873852309892
H         -1.739634538221          1.291849741855          0.375337873827
C          0.797660149758         -0.306254175448         -1.140104494294
C         -0.300335905895          0.563260248148         -1.348568378236
O          0.640951200908         -1.460262035285         -0.561669544121
H          1.820207014969          0.050324481760         -1.296117211068
H         -1.251591801713          0.105195140034         -1.606853071949
H         -0.108864458337          1.513054416854         -1.840532561775
H         -0.178067222781         -1.202010611403          0.445366490407
ENERGY    = -268.213223107850
 
---Approximate EQ geometry (NODE 14)
C         -0.799437404137          0.762331309228          0.352111510183
O         -1.247354530513         -0.507813820416          0.887744300182
H         -0.025637701445          1.210701484679          0.991919490518
H         -1.673514950244          1.416452375029          0.368226805190
C          0.924559264521         -0.291205028464         -1.184771591973
C         -0.268991658043          0.622200269539         -1.079882877043
O          1.332566669955         -1.004698578319         -0.254631233744
H          1.441838523099         -0.313839167536         -2.160355759285
H         -1.058151007537          0.215468379994         -1.731947289308
H         -0.001070387506          1.601918778836         -1.503492774778
H         -0.459952766206         -1.085410221210          0.983492970082
ENERGY    = -268.269094176107
 

 
LUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPLUPL

In default (see MaxLUPITR and LUPSize options), the path point relaxation is done 10 times with a relatively large path point interval (1.0 Å) and then 5 times with a small path point interval (0.5 Å). Along the resulting LUP path, approximate EQs and TSs are obtained as local minima and maxima, respectively.

In default, TS optimization(s) and IRC calculation(s) will be automatically performed. Thus, the xxx.log file of a LUP calculation shows optimized TS geometry(ies) and IRC path(s) starting from the approximate TS(s) obtained by a LUP optimization. All obtained TSs and IRC paths can be found in xxx_TSn.log or xxx_TS_list.log (and the EQs are also listed in xxx_EQ_list.log). If you want to skip the IRC calculations, the SkipIRC option should be given in the input.

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Updated At:Feb. 13, 2018, 6:19 p.m.

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