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MP2 charges
From NWChem
Viewed 279 times, With a total of 11 Posts
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| 9:07:17 AM PST - Tue, Jan 10th 2012 |
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| Is it possible to get a PDC using electron correlation (MP2)?
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| 2:52:48 PM PST - Mon, Jan 16th 2012 |
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Per MP2 documentation:
If an MP2 energy gradient is computed, all contributions are available to form the MP2 linear-response density. This is the density that when contracted with any spin-free, one-electron operator yields the associated property defined as the derivative of the energy. Thus, the reported MP2 dipole moment is the derivative of the energy w.r.t. an external electric field and is not the expectation value of the operator over the wavefunction. It has been shown that evaluating the MP2 density through a derivative provides more accurate results, presumably because this matches the way experiments probe the electron density more closely[5][6][7][8].
Only dipole moments are printed by the MP2 gradient code, but natural orbitals are produced and stored in the permanent directory with a file extension of ".mp2nos". These may be fed into the property package to compute more general properties. Note that the MP2 linear response density matrix is not necessarily positive definite so it is not unusual to see a few small negative natural orbital occupation numbers. Significant negative occupation numbers have been argued to be a sign that the system might be near degenerate[9].
You can use the .mp2nos file as an input to the property calculations.
Bert
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| 4:14:35 AM PST - Tue, Jan 17th 2012 |
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Thank you very much.
Unfortunately, not being a quantum chemist, I do not understand it well.
Could somebody be so kind as to give a working example?
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 2:38:45 PM PST - Mon, Jan 23rd 2012 |
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Try "task mp2 gradient".
Bert
Quote: Jan 17th 11:14 amThank you very much.
Unfortunately, not being a quantum chemist, I do not understand it well.
Could somebody be so kind as to give a working example? |
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| 6:06:01 AM PST - Tue, Jan 24th 2012 |
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Did not work. With "task MP2 gradient" and "task scf energy" the result is the same.
charge 0
geometry
O 0 0 -0.1166268
H -0.75940716 0 0.4665072
H 0.75940716 0 0.4665072
end
basis cartesian
* library 6-31+G*
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
task esp
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 3:30:08 PM PST - Tue, Jan 24th 2012 |
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That is because it picked up the SCF movecs file as ESP doesn't recognize the mp2nos file by default. try the following input deck.
Notes:
1. I set start so I know the prefix for the output files, i.e. h2o.movecs and h2o.mp2nos
2. I set 'set "esp:input vectors" h2o.mp2nos ' to tell the esp module to use h2o.mp2nos as the vectors file for its calculations.
Bert
start h2o
charge 0
geometry
O 0 0 -0.1166268
H -0.75940716 0 0.4665072
H 0.75940716 0 0.4665072
end
basis cartesian
* library 6-31+G*
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" h2o.mp2nos
task esp
[QUOTE= Jan 24th 1:06 pm]Did not work. With "task MP2 gradient" and "task scf energy" the result is the same.
charge 0
geometry
O 0 0 -0.1166268
H -0.75940716 0 0.4665072
H 0.75940716 0 0.4665072
end
basis cartesian
* library 6-31+G*
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
task esp
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| 7:30:21 AM PST - Wed, Jan 25th 2012 |
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Thank you very much, it works.
Unfortunately, there was another problem.
The charges are calculated in the Pople basis sets and cc-X.
However, the program crashed in the basis sets aug-cc-X or d-aug-cc-X, with the message:
(rank:0 hostname:abvgd pid:3952):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 11:30:21 AM PST - Wed, Jan 25th 2012 |
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I need more information, such as the full input file and a larger part of the output. The relevant error information is way before this.
Bert
Quote: Jan 25th 2:30 pmThank you very much, it works.
Unfortunately, there was another problem.
The charges are calculated in the Pople basis sets and cc-X.
However, the program crashed in the basis sets aug-cc-X or d-aug-cc-X, with the message:
(rank:0 hostname:abvgd pid:3952):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).[/quote]
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| 4:07:31 AM PST - Thu, Jan 26th 2012 |
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Quote:Bert Jan 25th 6:30 pmI need more information, such as the full input file and a larger part of the output. The relevant error information is way before this.
Bert
I see that the problem is not in the basis set, but in fact is it spherical or cartesian.
If you remove the word "spherical", then the problem disappears.
But is it good? After all, Dunning basis sets are spherical.
charge 0
geometry
O -0.989 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
end
basis spherical
* library aug-cc-pvdz
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nwchem.mp2nos
task esp
MP2 natural orbitals output to ./nwchem.mp2nos
Using symmetry
mp2 ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 0.220393 0.000000 0.000000 -0.011636
2 H -1.435071 0.000000 -0.881571 0.005756 0.000000 0.005818
3 H 1.435071 0.000000 -0.881571 -0.005756 0.000000 0.005818
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.61 |
----------------------------------------
| WALL | 0.00 | 0.60 |
----------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 0.00D+00 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0
mp2: make 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0
mp2: pija 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.00E-3 1.00E-3 1.00E-3 1.00E-3 0.0 0.0 0.0
mp2: wija 1 1 1 0.0 0.0 0.0 2.00E-3 2.00E-3 2.00E-3 2.00E-3 0.0 0.0 0.0
mp2: lai 1 1 1 1.50E-2 1.50E-2 1.50E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 0.0 0.0 0.0
mp2: back 1 1 1 0.0 0.0 0.0 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0
mp2: nons 1 1 1 0.97 0.97 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0
mp2: laif 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0
mp2: cphf 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0
mp2: wijf 1 1 1 0.22 0.22 0.22 0.21 0.21 0.21 0.21 0.0 0.0 0.0
mp2: sep 1 1 1 0.63 0.63 0.63 0.62 0.62 0.62 0.62 0.0 0.0 0.0
mp2: tota 1 1 1 3.0 3.0 3.0 3.0 3.0 3.0 3.0 0.0 0.0 0.0
The average no. of pstat calls per process was 1.20D+01
with a timing overhead of 0.00D+00s
Task times cpu: 3.4s wall: 3.5s
0:0::: 0
(rank:0 hostname:abvgd pid:4064):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 11:02:22 AM PST - Thu, Jan 26th 2012 |
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Using cartesian should be perfectly fine.
Bert
Quote: Jan 26th 11:07 amQuote:Bert Jan 25th 6:30 pmI need more information, such as the full input file and a larger part of the output. The relevant error information is way before this.
Bert
I see that the problem is not in the basis set, but in fact is it spherical or cartesian.
If you remove the word "spherical", then the problem disappears.
But is it good? After all, Dunning basis sets are spherical.
charge 0
geometry
O -0.989 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
end
basis spherical
* library aug-cc-pvdz
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nwchem.mp2nos
task esp
MP2 natural orbitals output to ./nwchem.mp2nos
Using symmetry
mp2 ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.000000 0.000000 0.220393 0.000000 0.000000 -0.011636
2 H -1.435071 0.000000 -0.881571 0.005756 0.000000 0.005818
3 H 1.435071 0.000000 -0.881571 -0.005756 0.000000 0.005818
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 0.61 |
----------------------------------------
| WALL | 0.00 | 0.60 |
----------------------------------------
-----------------------
Performance information
-----------------------
Timer overhead = 0.00D+00 seconds/call
Nr. of calls CPU time (s) Wall time (s) GFlops
--------------- ------------------- ------------------------------ -------------------
Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum
mp2: moin 1 1 1 0.52 0.52 0.52 0.52 0.52 0.52 0.52 0.0 0.0 0.0
mp2: make 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 1.60E-2 0.0 0.0 0.0
mp2: pija 1 1 1 1.60E-2 1.60E-2 1.60E-2 1.00E-3 1.00E-3 1.00E-3 1.00E-3 0.0 0.0 0.0
mp2: wija 1 1 1 0.0 0.0 0.0 2.00E-3 2.00E-3 2.00E-3 2.00E-3 0.0 0.0 0.0
mp2: lai 1 1 1 1.50E-2 1.50E-2 1.50E-2 2.40E-2 2.40E-2 2.40E-2 2.40E-2 0.0 0.0 0.0
mp2: back 1 1 1 0.0 0.0 0.0 1.90E-2 1.90E-2 1.90E-2 1.90E-2 0.0 0.0 0.0
mp2: nons 1 1 1 0.97 0.97 0.97 0.98 0.98 0.98 0.98 0.0 0.0 0.0
mp2: laif 1 1 1 0.20 0.20 0.20 0.21 0.21 0.21 0.21 0.0 0.0 0.0
mp2: cphf 1 1 1 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.0 0.0 0.0
mp2: wijf 1 1 1 0.22 0.22 0.22 0.21 0.21 0.21 0.21 0.0 0.0 0.0
mp2: sep 1 1 1 0.63 0.63 0.63 0.62 0.62 0.62 0.62 0.0 0.0 0.0
mp2: tota 1 1 1 3.0 3.0 3.0 3.0 3.0 3.0 3.0 0.0 0.0 0.0
The average no. of pstat calls per process was 1.20D+01
with a timing overhead of 0.00D+00s
Task times cpu: 3.4s wall: 3.5s
0:0::: 0
(rank:0 hostname:abvgd pid:4064):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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| 6:28:12 AM PST - Fri, Jan 27th 2012 |
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Thank you very much for your help, and sorry for another question.
In principle, this method calculation of charges is sufficient for me, but I'd like to try COSMO.
Again, this works in the SCF, but there are problems with MP2.
start nw
memory 1800 mb
charge 0
geometry
O 0 0 -0.1166268
H -0.75940716 0 0.4665072
H 0.75940716 0 0.4665072
end
basis cartesian
* library aug-cc-pvdz
end
cosmo
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nw.mp2nos
task esp
End of output after the crash:
Parallel integral file used 4 records with 0 large values
num_grad: !! displaced energy failed
Deleting state for mp2 with suffix numg
./nw.movecs
------------------------------------------------------------------------
mp2 gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
35: task MP2 gradient
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associatated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:mp2 gradient failed:: 0
(rank:0 hostname:abvgd pid:2060):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 2
Posts 286
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| 1:24:03 PM PST - Fri, Jan 27th 2012 |
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Unfortunately, this is currently not possible with NWChem. When COSMO is invoked gradients are calculated numerically, and the Hessian needed for the calculation of natural is not calculated when numerical gradients are used.
Bert
Quote: Jan 27th 1:28 pmThank you very much for your help, and sorry for another question.
In principle, this method calculation of charges is sufficient for me, but I'd like to try COSMO.
Again, this works in the SCF, but there are problems with MP2.
start nw
memory 1800 mb
charge 0
geometry
O 0 0 -0.1166268
H -0.75940716 0 0.4665072
H 0.75940716 0 0.4665072
end
basis cartesian
* library aug-cc-pvdz
end
cosmo
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nw.mp2nos
task esp
End of output after the crash:
Parallel integral file used 4 records with 0 large values
num_grad: !! displaced energy failed
Deleting state for mp2 with suffix numg
./nw.movecs
------------------------------------------------------------------------
mp2 gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
35: task MP2 gradient
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associatated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:0:mp2 gradient failed:: 0
(rank:0 hostname:abvgd pid:2060):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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