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标题: Question about writing an ECP group in Firefly [打印本页]

作者
Author: whatapg 时间: 2023-9-20 17:31
标题: Question about writing an ECP group in Firefly
Hello everyone. I'm a beginner, but I need to find the gradient for S1 and S2. I use Firefly, which is based on GAMESS, so don't be surprised if something seems a little strange.
For this purpose, I need to write an ECP group... I've read the manual, but to be honest, I don't understand how to write this section correctly in the input, and that's the main question. Could you share examples with an explanation or good sources about this group to help me figure out how to do it right?
I didn't attach the file because I couldn't (I don't know why), but I put it below. Sorry for this format...
INPUT

$CONTRL SCFTYP=mcscf RUNTYP=gradient inttyp=hondo icut=13 itol=30 d5=.t.
wide=.t. mplevl=2 exetyp=run mult=1 ecp=read nzvar=0
icharg=0 gencon=.f. $END
$SYSTEM TIMLIM=60000 Mwords=420  masmem=420000000 nojac=1 $END
$system mxbcst=-1 mklnp=2 np=7 $end
$system  mxiob(1)=256,1024  $END
$p2p p2p=.f. dlb=.t. tracebs=.t. bind=0
RPLYTMT=1000000 MXWAITS(*)=1000000
$end
$lp2p dlb=1 xdlb=1 $end
$mpi mxgsum=0x40000 mnpdot=1d9 $end
$smp
smppar=.t. httnp=2 mklnp=2 np=7
$end
$mp2 cutoff=1d-30 $end
$RIMP2 AUXBAS=cc-pvdz/C VERBOSE=.T. $END
$MOORTH nostf=1 nozero=1 syms=1 symden=1 symvec=1 tole=0 tolz=0 $end
$numgrd order=2 delta=0.007 cart=.t. NGRADS=4 istate=2 jstate=3
spline=4 confit=1 praxes=1
$end
$BASIS GBASIS=cc-pvdz extfil=.t. $END
$GUESS GUESS=moread norb=76 $END
$trans altpar=1 mptran=2 dirtrf=.t. mode=112 cuttrf=1d-30 $end
$MCSCF CISTEP=ALDET soscf=.t. focas=.f. cashft=0.1 MAXIT=100
fors=.t. acurcy=5d-8 engtol=-1
  canonc=1 iforb=1 ntrack=4
$END
$DET NCORE=63 NACT=13 NELS=14 NSTATE=4 WSTATE(1)=1,1,1,1
itermx=1000 cvgtol=5d-8 ISPIN=0 nstgss=45 mxxpan=46
distci=8 maxv=4
$END
$track tol=1.4 freeze=.t. sticky=.f. update=.t. reset=.f. delciv=.f. $end
$xmcqdpt nstate=4 wstate(1)=1,1,1,1 edshft=0.02 istsym=1 inorb=0
istate(1)=1 avecoe(1)=1,1,1,1 mxbase=100
thrgen=1d-20 threri=1d-20 genzro=1d-20 thrcon=1d-8
irot=0
alttrf(1)=1,1,1,1
ri=1
iforb(1)=-1,1,1
altcode=0x3
length=300000
$end
$mcqfit ifmask=0xf $end
$mcqgens gen1=3 gen2=3 gen3=1 usegen1=.true. $end
$DATA
C14NH17O4
C1
NITROGEN       7.0    -6.507546009       -1.713880706       1.970668171
CARBON       6.0    -6.040057061       -1.076266063       0.761043062
CARBON       6.0    -4.910864418       -0.192117613       0.875380362
CARBON       6.0    -6.567860388       -1.485228901       -0.474704994
CARBON       6.0    -4.346979265       0.290635135       -0.354827115
CARBON       6.0    -6.010869270       -0.945124864       -1.663322434
CARBON       6.0    -4.898055907       -0.069907370       -1.593979312
HYDROGEN       1.0    -7.399082802       -2.198721322       -0.507428734
HYDROGEN       1.0    -3.477036017       0.951533047       -0.265214254
HYDROGEN       1.0    -6.433658138       -1.230930857       -2.632452422
HYDROGEN       1.0    -4.462834718       0.325449671       -2.517762963
CARBON       6.0    -7.456536627       -1.040704141       2.853042110
HYDROGEN       1.0    -8.225049044       -1.766912890       3.172985955
HYDROGEN       1.0    -6.926349886       -0.664998482       3.750378532
HYDROGEN       1.0    -7.912853753       -0.199638765       2.310917389
CARBON       6.0    -5.715152540       -2.850493082       2.468384854
HYDROGEN       1.0    -4.703374926       -2.458259143       2.790036687
HYDROGEN       1.0    -6.248912933       -3.319638501       3.308024682
HYDROGEN       1.0    -5.569570357       -3.560198608       1.638824616
CARBON       6.0    -4.348012544       0.161888238       2.135159606
HYDROGEN       1.0    -4.937962904       -0.081299518       3.039399185
CARBON       6.0    -2.968900469       0.665656108       2.270521564
CARBON       6.0    -2.723600434       2.074702874       2.407137567
OXYGEN       8.0    -1.694083668       2.716546180       2.631720942
OXYGEN       8.0    -3.961632968       2.755119456       2.206929533
CARBON       6.0    -2.072184319       -0.417176350       2.591389514
OXYGEN       8.0    -2.448126510       -1.617560554       2.666901639
OXYGEN       8.0    -0.762773031       -0.064213112       2.803953020
CARBON       6.0    -3.832191006       4.185089344       2.304697149
HYDROGEN       1.0    -4.843536076       4.581078146       2.122553772
HYDROGEN       1.0    -3.478268087       4.484598424       3.304766067
HYDROGEN       1.0    -3.127243088       4.571996538       1.550749539
CARBON       6.0    0.090660008       -1.172499616       3.138445231
HYDROGEN       1.0    -0.249356697       -1.672537225       4.060448521
HYDROGEN       1.0    0.120342916       -1.912843826       2.321888170
HYDROGEN       1.0    1.084713461       -0.726935981       3.288763955
$END
$auxbas
H cc-pvdz/C
1 s
   5.11588952          1.0000000
1 s
   1.14296528          1.0000000
1 s
   0.29166153          1.0000000
1 p
   1.91496403          1.0000000
1 p
   0.98640124          1.0000000
1 d
   1.17208347          1.0000000

C cc-pvdz/C
1 s
   62.7453                1.0000000
1 s
   13.8045                1.0000000
1 s
   4.77277             1.0000000
1 s
   1.51333             1.0000000
1 s
   0.782697             1.0000000
1 s
   0.409072             1.0000000
1 s
   0.206796             1.0000000
1 p
   20.8851                1.0000000
1 p
   6.00523             1.0000000
1 p
   1.7206                1.0000000
1 p
   0.754465             1.0000000
1 p
   0.321667             1.0000000
1 d
   10.1715                1.0000000
1 d
   2.67844             1.0000000
1 d
   0.922515             1.0000000
1 d
   0.340842             1.0000000
1 f
   2.74293             1.0000000
1 f
   0.895756             1.0000000

N cc-pvdz/C
1 s
   87.6864                1.0000000
1 s
   20.4679                1.0000000
1 s
   7.62436             1.0000000
1 s
   2.34426             1.0000000
1 s
   1.12324             1.0000000
1 s
   0.723539             1.0000000
1 s
   0.327261             1.0000000
1 p
   29.2373                1.0000000
1 p
   8.55299             1.0000000
1 p
   2.53364             1.0000000
1 p
   1.09461             1.0000000
1 p
   0.461104             1.0000000
1 d
   12.3278                1.0000000
1 d
   3.42816             1.0000000
1 d
   1.28537             1.0000000
1 d
   0.47785             1.0000000
1 f
   3.40118             1.0000000
1 f
   1.33473             1.0000000

O cc-pvdz/C
1 s
109.461                1.0000000
1 s
   25.5780                1.0000000
1 s
   9.55148             1.0000000
1 s
   2.93960             1.0000000
1 s
   1.39638             1.0000000
1 s
   .905061             1.0000000
1 s
   .421376             1.0000000
1 s
   0.12179209480       1.0000000
1 p
   36.1292                1.0000000
1 p
   10.8817                1.0000000
1 p
   3.20594             1.0000000
1 p
   1.40387             1.0000000
1 p
   .612763             1.0000000
1 p
   0.21144297178       1.0000000
1 d
   15.2511                1.0000000
1 d
   4.52087             1.0000000
1 d
   1.81221             1.0000000
1 d
   .592201             1.0000000
1 d
   0.16644793680       1.0000000
1 f
   4.22194             1.0000000
1 f
   1.79021             1.0000000
1 f
   0.58460963107       1.0000000

$END
--- NATURAL ORBITALS OF MCSCF --- GENERATED AT 11:34:05 13-MAR-2023
C14NH17O4
E(MCSCF)=    -893.9376173381,  2 ITERS, E(NUC)= 1445.2731949859
$VEC
...
$END

作者
Author: zjxitcc 时间: 2023-9-20 17:48
English: You should use attached files if the input file is long/large.
中文：当输入文件很长时，最好应使用上传附件功能，不要直接粘贴在问题中。

作者
Author: wzkchem5 时间: 2023-9-20 18:05
Side note: if you don't speak Chinese, it is usually recommended to directly ask in English, rather than machine-translating your question to Chinese. This is because machine translations between Chinese and English are usually quite inaccurate and unnatural (much more so than e.g. machine translations between different European languages).

作者
Author: whatapg 时间: 2023-9-20 20:44

wzkchem5 发表于 2023-9-20 18:05
Side note: if you don't speak Chinese, it is usually recommended to directly ask in English, rather ...

Thanks. I changed my question.

作者
Author: zjxitcc 时间: 2023-9-20 22:42
本帖最后由 zjxitcc 于 2023-9-21 12:18 编辑

I don't understand that to which atom(s) you want to assign ECP? And which kind of ECP you want to use? Your molecule is C14NH17O4 and there is no transition metal element. ECP is rarely used for C,N,O elements.

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