NWChem input generator choses bad options for MP2

Feature Requests item #3174370, was opened at 2011-02-06 12:52
Message generated for change (Tracker Item Submitted) made by jeffhammond
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Jeff Hammond (jeffhammond)
Assigned to: Nobody/Anonymous (nobody)
Summary: NWChem input generator choses bad options for MP2

Initial Comment:
Using the TCE implementation of MP2 is a terrible idea on a number of levels. Please instead have Avogadro generate a true MP2 file. Also, the Dunning basis sets were designed to be used with spherical d/g/… functions. Because the NWChem default is cartesian, the input file generator should generate “basis spherical” instead of “basis”. Finally, MP2 should add the “freeze atomic” option since (1) this is the default in Gaussian and noobs will be confused when all-electron result does not agree with Gaussian and (2) Dunning basis sets are supposed to be used with frozen-core for correlated calculations.

To summarize, this input (ethanol fragment + MP2 + cc-pVTZ + geomopt):

===================================
start molecule

title "ethanol"
charge 0

geometry units angstroms print xyz autosym
H 1.62654 -0.03769 0.84561
C 1.01120 -0.04529 -0.06260
H 1.32526 0.80309 -0.68470
H 1.25012 -0.96118 -0.61889
C -0.46208 0.03063 0.29470
H -0.75800 -0.82632 0.93156
H -0.68222 0.95369 0.86656
O -1.19813 0.01809 -0.90724
H -2.11270 0.06498 -0.66499
end

basis

  • library cc-pVTZ
    end

tce
mp2
end

task tce optimize

Should instead be:

===================================
start molecule

title "ethanol"
charge 0

geometry units angstroms print xyz autosym
H 1.62654 -0.03769 0.84561
C 1.01120 -0.04529 -0.06260
H 1.32526 0.80309 -0.68470
H 1.25012 -0.96118 -0.61889
C -0.46208 0.03063 0.29470
H -0.75800 -0.82632 0.93156
H -0.68222 0.95369 0.86656
O -1.19813 0.01809 -0.90724
H -2.11270 0.06498 -0.66499
end

basis spherical

  • library cc-pVTZ
    end

mp2
freeze atomic
end

task mp2 optimize

Thanks,

Jeff


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