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1. Water SP: Your first ORCA Input File

!HF DEF2-SVP PRINTMOS PRINTBASIS

* xyz 0 1

O   0.0000   0.0000   0.0626

H  -0.7920   0.0000  -0.4973

H   0.7920   0.0000  -0.4973

*

2. Hydroxide ion single point 

!HF DEF2-SVP

* int 0 2

O  0 0 0 0.0    0.0  0.0

H  1 0 0 0.9903 0.0  0.0

*

3. Water DFT

!B3LYP DEF2-SVP PRINTMOS PRINTBASIS

%output

   print[p_mos] 1

   print[p_basis] 2

end

* xyz 0 1

O         -3.56626        1.77639        0.00000

H         -2.59626        1.77639        0.00000

H         -3.88959        1.36040       -0.81444

*

4. H2 SP  (UseSymmetry keyword)

! UseSymmetry SP B3LYP def2-SVP PRINTMOS PRINTBASIS

* xyz 0 1

H   0.000000   0.000000   0.000000

H   0.740000   0.000000   0.000000

*

5. H2 Potential Energy Scan

! B3LYP def2-SVP OPT

%geom Scan

        B 0 1 = 0.3, 3.0, 22

        end

      end

* int 0 1

    H  0 0 0 0.000   0.000    0.00

    H  1 0 0 0.500   0.000    0.00

*

6. H2 Geometry Optimization

! OPT B3LYP def2-SVP PRINTMOS PRINTBASIS

* xyz 0 1

H   0.000000   0.000000   0.000000

H   0.740000   0.000000   0.000000

*

7. Methanol Geometry Optimization

! RHF OPT def2-SVP PRINTMOS PRINTBASIS

* xyz 0 1

   O       -4.05138       -0.11407        0.00000

   C       -3.08138       -0.11407        0.00000

   H       -4.37471        0.79773       -0.07056

   H       -2.72472       -1.11987        0.07783

   H       -2.72472        0.45623        0.83213

   H       -2.72472        0.32143       -0.90996

*

8. H2 Frequency calculation

! FREQ B3LYP def2-SVP PRINTMOS PRINTBASIS

* xyz 0 1

H   0.000000   0.000000   0.000000

H   0.740000   0.000000   0.000000

*

9. Methanol Frequency Calculation using Optimized Geometry (use the output of 7)

10. Transition state optimization (NEB) of the following reaction. Full input-output files can be downloaded here.

File: hydrolysis.inp

!PBEh-3c NEB-TS FREQ

%NEB

 NEB_END_XYZFILE "product.xyz"

END

*XYZFILE 0 1 reactant.xyz

File: reactant.xyz

14

C          -3.91182471867804     -0.29740337562449     -0.08146991239299

C          -2.55541244064569      0.30686965486155      0.14448997964370

H          -4.04778109653590     -1.17478518607501      0.55114544766598

H          -4.01760096751969     -0.62864793467515     -1.11447676001953

H          -4.68756038254056      0.42811501690492      0.14372689072078

O          -1.58890277145472     -0.55120693780504     -0.15332142945001

C          -0.24124898702283     -0.11849073979619      0.01881053299661

H          -0.00551048853087      0.73223540459326     -0.62014731745322

H           0.37809289862192     -0.96512901217128     -0.26312407178767

H          -0.03357349341397      0.15523590534200      1.05285605881498

O          -2.36577790365828      1.42614928705777      0.54645130784169

O           0.16419926236366      2.97730296461285      1.12447893057070

H          -0.05730841690068      3.84720465678396      1.45600240984125

H          -0.68288049408434      2.54915029599085      0.96617793300773

File: product.xyz

14

C          -2.95446510188526     -0.23525275443810     -0.10550187831397

C          -2.20930026825989      0.97989509541554      0.35668736033914

H          -3.59995668590411     -0.60519475737244      0.69227878475167

H          -2.26734074134479     -1.04298213356273     -0.35902842132034

H          -3.56563817887517      0.01067253660282     -0.96824180822463

O           0.06594033182687     -1.89635100025044      0.33206273764187

C           0.96141448329986     -1.23467580278127     -0.52101365975636

H           0.50574570186175     -0.39870488204523     -1.06652943738273

H           1.30859855820204     -1.95448015263317     -1.26125442630102

H           1.84593979621532     -0.84847254373077     -0.00020954863231

O          -2.31618373645267      2.08782431296547     -0.08278492123435

O          -1.36964775834650      0.69085118655374      1.37267097866883

H          -0.93013901170627      1.50922486419084      1.64014730723366

H          -0.23867738863116     -1.26789396891424      0.99098693253054