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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-08-03 16:09:29
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
[SOLVED] Geo Opt and Orbital visualization at the B3LYP 6-31G** level
Hi,
I just wanted to confirm that i have the right idea with my input file to optimize the geometry of a large molecule (trimer)
the following is the coordinates (xyz)
76
Angstrom
C 0.627220000 2.735180000 -0.039130000
C -0.767560000 2.692480000 -0.032830000
C -1.431230000 1.460770000 -0.050390000
C -0.698850000 0.270680000 -0.046170000
C 0.717630000 0.303400000 0.014040000
C 1.365060000 1.545440000 -0.021810000
C -1.341540000 -0.958560000 -0.096100000
C -0.598740000 -2.139450000 -0.115400000
C 0.802500000 -2.150830000 0.036400000
C 1.445340000 -0.901310000 0.131720000
C 2.881840000 -0.748550000 0.478380000
N 3.506020000 0.373270000 -0.043720000
C 2.846800000 1.594100000 -0.107680000
C -2.916280000 1.416740000 -0.051360000
N -3.510240000 0.159360000 -0.066890000
C -2.816060000 -1.043610000 -0.112970000
O 3.415420000 -1.520300000 1.267130000
O 3.411920000 2.679370000 -0.196440000
O -3.535680000 2.474710000 -0.033960000
O -3.357910000 -2.144050000 -0.148290000
C 1.487850000 -3.459080000 0.063200000
C 4.955880000 0.403200000 -0.023900000
C -4.957210000 0.061000000 -0.032330000
C 2.752680000 -3.854990000 -0.319820000
C 3.009190000 -5.234980000 -0.155510000
C 1.864850000 -5.911220000 0.212610000
S 0.625440000 -4.837960000 0.646520000
F 3.648700000 -3.058070000 -0.839140000
C 1.646480000 -7.326030000 0.217920000
S 2.898480000 -8.394630000 0.634550000
C 2.033380000 -9.770510000 0.059860000
C 0.756810000 -9.385080000 -0.293070000
C 0.496840000 -8.006640000 -0.126800000
F -0.144340000 -10.191590000 -0.788770000
C 4.109900000 -11.091050000 -0.218440000
C 2.720140000 -11.073530000 0.008550000
C 2.074740000 -12.316370000 0.142280000
C 2.779060000 -13.525280000 -0.023050000
C 4.189420000 -13.503840000 -0.153610000
C 4.840360000 -12.283240000 -0.239970000
C 2.112740000 -14.757120000 -0.038440000
C 2.834020000 -15.953420000 -0.101930000
C 4.228920000 -15.926020000 -0.158380000
C 4.907640000 -14.701950000 -0.194260000
C 6.389960000 -14.676340000 -0.260500000
N 6.996380000 -13.421770000 -0.299990000
C 6.313310000 -12.212620000 -0.336300000
C 0.661500000 -12.450020000 0.567850000
N -0.007670000 -13.546900000 0.054460000
C 0.625110000 -14.777700000 -0.062520000
O 7.003300000 -15.738850000 -0.268740000
O 6.860050000 -11.120130000 -0.425940000
O 0.186230000 -11.682270000 1.396490000
O 0.037090000 -15.850110000 -0.153490000
C 8.444370000 -13.334700000 -0.316970000
C -1.455190000 -13.536220000 0.126190000
H 1.136490000 3.697910000 -0.056920000
H -1.332910000 3.623220000 -0.028640000
H -1.155200000 -3.070980000 -0.224560000
H 5.366300000 -0.607880000 -0.112830000
H 5.292950000 0.850440000 0.915960000
H 5.321660000 1.010190000 -0.858570000
H -5.443410000 1.038540000 -0.019840000
H -5.250290000 -0.496690000 0.864180000
H -5.297460000 -0.501260000 -0.908620000
H 3.950850000 -5.707180000 -0.405050000
H -0.451770000 -7.540150000 -0.360560000
H 4.662610000 -10.161660000 -0.358730000
H 2.312660000 -16.909370000 -0.108280000
H 4.783050000 -16.863220000 -0.189110000
H 8.924010000 -14.315220000 -0.317450000
H 8.771250000 -12.774980000 0.566650000
H 8.758920000 -12.776660000 -1.206050000
H -1.836390000 -12.511090000 0.056750000
H -1.772450000 -13.976160000 1.075380000
H -1.868840000 -14.124120000 -0.699350000Because the molecule is large i am employing OneOnly (integral-direct) within the SEWARD. Do i need to use both DIREct and ONEOnly or will ONEOnly suffice?
As well, i was not sure if i need to place the GRID_IT within the loop as all i care about is the final optimized geometry and orbitals at that point. I
&GATEWAY
coord=ndi.xyz
basis=6-31g**
>> Do While
&SEWARD
DIREct
ONEOnly
&SCF
KSDFT=B3LYP
&GRID_IT
All
Dense
&SLAPAF
>>> EndDo Last edited by damasu (2019-08-03 16:11:50)
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#2 2019-08-03 17:51:47
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Geo Opt and Orbital visualization at the B3LYP 6-31G** level
I'm not sure about DIRECT/ONEONLY, you better try (you could try with a smaller system first). But my recommendation would be using RICD instead.
As for GRID_IT, if you are only interested in the final geometry, you can write it after SLAPAF.
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#3 2019-08-03 18:18:25
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
Re: [SOLVED] Geo Opt and Orbital visualization at the B3LYP 6-31G** level
you are suggesting something like
&GATEWAY
coord=ndi.xyz
basis=6-31g**
RICD
>> Do While
&SEWARD
&SCF
KSDFT=B3LYP
&SLAPAF
>>> EndDo
&GRID_IT
All
DenseRICD will help speed up the calculation, but my only fear is that the OneInt file in scratch will be huge or that will not occur?
Last edited by damasu (2019-08-03 18:32:25)
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#4 2019-08-04 08:49:48
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Geo Opt and Orbital visualization at the B3LYP 6-31G** level
I've never had problems with the size of the OneInt file. The OrdInt (2-electron integrals) file is indeed a problem, but that disappears with RICD too. Another reason is that I believe DIRECT doesn't work with all methods (only SCF and maybe MP2, I guess), while RICD does (at least for the non-legacy codes).
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#5 2019-08-04 13:05:54
- damasu
- Member
- Registered: 2019-08-01
- Posts: 7
Re: [SOLVED] Geo Opt and Orbital visualization at the B3LYP 6-31G** level
Thanks, my calculation has been running, without any issues with file size.
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