The keywords recognized by MPQC begin with the mpqc prefix. That is, they must be nested between an mpqc:(
and a )
. Alternately, each keyword can be individually prefixed by mpqc:
. The primary keywords are given below. Some of the keywords specify objects, in which case the object will require more ParsedKeyVal input. These objects are created from the input by using their ParsedKeyVal constructors. These constructors are documented with the source code documentation for the class.
mole
opt
freq
thread
checkpoint
true
and optimization is to be performed
opt
object will be checkpointed after each iteration. The checkpoint file suffix is ".ckpt".
true
and optimization is not performed
mole
object will be checkpointed at intermediate points. The manner in which mole
will be checkpointed depends on its particular type. The checkpoint file suffix is usually ".wfn", however in general it will depend on the particular specialization of MolecularEnergy
.
The default is to not checkpoint.
checkpoint_freq
savestate
restart
restart_file
MolecularEnergy
object from it and query for the opt
object in the input file. If the file name ends with ".ckpt" MPQC will try to restore an Optimize
object from this file. The default file name is formed by appending ".ckpt" to the input file name with the extension removed.
do_energy
do_gradient
optimize
write_pdb
filename
print_timings
There are also some utility keywords that tell mpqc some technical details about how to do the calculation:
debug
matrixkit
This input does a Hartree-Fock calculation on water. molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( mole<CLHF>: ( molecule = $:molecule basis = $:basis ) )We start with a descriptive comment. Comments begin with a
. Everything from the
to the end of the line is ignored.
This input does a Hartree-Fock calculation on water.Now lets set up a Molecule object. The name of the object comes first, it is
molecule
. Then, in angle brackets, comes the type of the molecule, which is the class Molecule. The keyword and class name are followed by a:
and then several pieces of input grouped between a pair of matching parentheses. These parentheses contain the information that will be given to Molecule KeyVal constructor.
molecule<Molecule>: (The point group of the molecule is needed. This is done by assigning
symmetry
to a case insensitive Schoenflies symbol that is used to initialize a PointGroup object. An Abelian point group should be used.
symmetry = C2VThe default unit for the Cartesian coordinates is Bohr. You can specify other units by assigned
unit
to a string that will be used to initialize a Units object.
unit = angstromFinally, the atoms and coordinates are given. This can be given in the shorthand table syntax shown below. The headings of the table are the keywords between the first pair of brackets. These are followed by an
=
and another pair of brackets that contain the data. The first datum is assigned to the first element of the array that corresponds to the first heading,atom
. The second datum is assigned to the first element of the array associated with the second heading,geometry
, and so on. Here the second datum is actually a vector: the x, y and z coordinates of the first atom.
{ atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } )Next, a basis set object is given.
basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule )Now we will give the main body of input. All the subsequent keywords will be grouped in the
mpqc
section of the input (that is, each keyword will be prefixed withmpqc:
).
mpqc: (Next we give the
mole
keyword which provides a specialization of the MolecularEnergy class. In this case we will do a closed-shell Hartree-Fock calculation. That is done with an object of type CLHF. The keywords that CLHF accepts are given with the documentation for the CLHF class, usually in the description of theconst RefKeyVal&
constructor for the class. Also with the CLHF documentation is a list of parent classes. Each of the parent classes may also have input. This input is included with the rest of the input for the child class.
mole<CLHF>: (The next line specifies the molecule to be used. There are two things to note, first that this is actually a reference to complete molecule specification elsewhere in the input file. The
$
indicates that this is a reference and the keyword following the$
is the actual location of the molecule. The:
in front of the keyword means that the keyword is not relative to the current location in the input, but rather relative to the root of the tree of keywords. Thus, this line grabs the molecule that was specified above. The molecule object could have been placed here, but frequently it is necessary that several objects refer to the exact same object and this can only be done using references.The second point is that if you look at the documentation for CLHF, you will see that it doesn't read
molecule
keyword. However, if you follow its parent classes up to MolecularEnergy, you'll find thatmolecule
is indeed read.
molecule = $:moleculeJust as we gave
molecule
, specify the basis set with thebasis
keyword as follows:
basis = $:basisNow we close off the parentheses we opened above and we are finished.
) )Sample Object-Oriented Input Files
The easiest way to get started with mpqc is to start with one of sample inputs that most nearly matches your problem. All of the samples inputs shown here can be found in the directorysrc/bin/mpqc/samples
.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 ) )MP2 Energy
The following input will compute the MP2 energy of water.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<MBPT2>: ( molecule = $:molecule basis = $:basis memory = 16000000 reference wavefunction reference<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 ) ) )MP2-R12 energy
The following will compute the MP2-R12 energy of water in standard approximation A' (MP2-R12/A').
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "cc-pVDZ" molecule = $:molecule ) auxiliary basis set specification abasis<GaussianBasisSet>: ( name = "aug-cc-pVDZ" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<MBPT2_R12>: ( molecule = $:molecule basis = $:basis aux_basis = $:abasis stdapprox = "A'" nfzc = 1 memory = 16000000 integrals<IntegralCints>:() reference wavefunction reference<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 integrals<IntegralCints>:() ) ) )Hartree-Fock Optimization
The following input will optimize the geometry of water using the quasi-Newton method.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "6-31G*" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) ) method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 ) optimizer object for the molecular geometry opt<QNewtonOpt>: ( function = $..:mole update<BFGSUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Optimization with a Computed Guess Hessian
The following input will optimize the geometry of water using the quasi-Newton method. The guess Hessian will be computed at a lower level of theory.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "6-31G*" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) ) method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 guess_hessian<FinDispMolecularHessian>: ( molecule = $:molecule only_totally_symmetric = yes eliminate_cubic_terms = no checkpoint = no energy<CLHF>: ( molecule = $:molecule memory = 16000000 basis<GaussianBasisSet>: ( name = "3-21G" molecule = $:molecule ) ) ) ) optimizer object for the molecular geometry opt<QNewtonOpt>: ( function = $..:mole update<BFGSUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Optimization Using Newton's Method
The following input will optimize the geometry of water using the Newton's method. The Hessian will be computed at each step in the optimization. However, Hessian recomputation is usually not worth the cost; try using the computed Hessian as a guess Hessian for a quasi-Newton method before resorting to a Newton optimization.
Emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = c2v unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.36937294 ] H [ 0.78397590 0.00000000 -0.18468647 ] H [ -0.78397590 0.00000000 -0.18468647 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "3-21G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no restart = no molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) ) do_energy = no do_gradient = no method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 coor = $..:coor guess_wavefunction<CLHF>: ( molecule = $:molecule total_charge = 0 basis<GaussianBasisSet>: ( molecule = $:molecule name = "STO-3G" ) memory = 16000000 ) hessian<FinDispMolecularHessian>: ( only_totally_symmetric = yes eliminate_cubic_terms = no checkpoint = no ) ) optimize = yes optimizer object for the molecular geometry opt<NewtonOpt>: ( print_hessian = yes max_iterations = 20 function = $..:mole convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Hartree-Fock Frequencies
The following input will compute Hartree-Fock frequencies by finite displacements. A thermodynamic analysis will also be performed. If optimization input is also provided, then the optimization will be run first, then the frequencies.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C1 { atoms geometry } = { O [ 0.0000000000 0.0000000000 0.8072934188 ] H [ 1.4325589285 0.0000000000 -0.3941980761 ] H [ -1.4325589285 0.0000000000 -0.3941980761 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 ) vibrational frequency input freq<MolecularFrequencies>: ( molecule = $:molecule ) )Giving Coordinates and a Guess Hessian
The following example shows several features that are really independent. The variable coordinates are explicitly given, rather than generated automatically. This is especially useful when a guess Hessian is to be provided, as it is here. This Hessian, as given by the user, is not complete and the QNewtonOpt object will fill in the missing values using a guess the Hessian provided by the MolecularEnergy object. Also, fixed coordinates are given in this sample input.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C1 { atoms geometry } = { H [ 0.088 2.006 1.438 ] O [ 0.123 3.193 0.000 ] H [ 0.088 2.006 -1.438 ] O [ 4.502 5.955 -0.000 ] H [ 2.917 4.963 -0.000 ] H [ 3.812 7.691 -0.000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 ) molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule extra_bonds = [ 2 5 ] ) use these instead of generated coordinates variable<SetIntCoor>: [ :( atoms = [ 2 5 ] ) :( atoms = [ 2 5 4 ] ) : ( atoms = [ 5 2 1 3 ] ) : ( coor: [ :( atoms = [ 1 2 ] ) :( atoms = [ 2 3 ] ) ] coef = [ 1.0 1.0 ] ) : ( coor: [ :( atoms = [ 4 5 ] ) :( atoms = [ 4 6 ] ) ] coef = [ 1.0 1.0 ] ) :( atoms = [ 1 2 3 ] ) :( atoms = [ 5 4 6 ] ) ] these are fixed by symmetry anyway, fixed<SetIntCoor>: [ : ( coor: [ :( atoms = [ 1 2 ] ) :( atoms = [ 2 3 ] ) ] coef = [ 1.0 -1.0 ] ) : ( coor: [ :( atoms = [ 4 5 ] ) :( atoms = [ 4 6 ] ) ] coef = [ 1.0 -1.0 ] ) :( atoms = [ 2 5 4 6] ) :( atoms = [ 3 2 6 4 ] ) :( atoms = [ 1 2 6 4 ] ) ] ) optimizer object for the molecular geometry opt<QNewtonOpt>: ( function = $..:mole update<BFGSUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) give a partial guess hessian in internal coordinates the missing elements will be filled in automatically hessian = [ [ 0.0109261670 ] [ -0.0004214845 0.0102746106 ] [ -0.0008600592 0.0030051330 0.0043149957 ] [ 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 ] ] ) )Optimization with a Hydrogen Bond
The automatic internal coordinate generator will fail if it cannot find enough redundant internal coordinates. In this case, the internal coordinate generator must be explicitly created in the input and given extra connectivity information, as is shown below.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C1 { atoms geometry } = { H [ 0.088 2.006 1.438 ] O [ 0.123 3.193 0.000 ] H [ 0.088 2.006 -1.438 ] O [ 4.502 5.955 -0.000 ] H [ 2.917 4.963 -0.000 ] H [ 3.812 7.691 -0.000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 ) molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule give an internal coordinate generator that knows about the hydrogen bond between atoms 2 and 5 generator<IntCoorGen>: ( molecule = $:molecule extra_bonds = [ 2 5 ] ) ) optimizer object for the molecular geometry opt<QNewtonOpt>: ( function = $..:mole update<BFGSUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Fixed Coordinate Optimization
This example shows how to selectively fix internal coordinates in an optimization. Any number of linearly independent coordinates can be given. These coordinates must remain linearly independent throughout the optimization, a condition that might not hold since the coordinates can be nonlinear.By default, the initial fixed coordinates' values are taken from the cartesian geometry given by the Molecule object; however, the molecule will be displaced to the internal coordinate values given with the fixed internal coordinates if have_fixed_values keyword is set to true, as shown in this example. In this case, the initial cartesian geometry should be reasonably close to the desired initial geometry and all of the variable coordinates will be frozen to their original values during the initial displacement.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = CS { atoms geometry } = { H [ 3.04 -0.69 -1.59 ] H [ 3.04 -0.69 1.59 ] N [ 2.09 -0.48 -0.00 ] C [ -0.58 -0.15 0.00 ] H [ -1.17 1.82 0.00 ] H [ -1.41 -1.04 -1.64 ] H [ -1.41 -1.04 1.64 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "4-31G*" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) have_fixed_values = yes fixed<SetIntCoor>: [ : ( value = -0.1 label = "N-inversion" atoms = [4 3 2 1] ) ] ) method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 ) optimizer object for the molecular geometry opt<QNewtonOpt>: ( max_iterations = 20 function = $..:mole update<BFGSUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Transition State Optimization
This example shows a transition state optimization of the N-inversion inusing mode following. The initial geometry was obtained by doing a few fixed coordinate optimizations along the inversion coordinate.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = CS { atoms geometry } = { H [ 3.045436 -0.697438 -1.596748 ] H [ 3.045436 -0.697438 1.596748 ] N [ 2.098157 -0.482779 -0.000000 ] C [ -0.582616 -0.151798 0.000000 ] H [ -1.171620 1.822306 0.000000 ] H [ -1.417337 -1.042238 -1.647529 ] H [ -1.417337 -1.042238 1.647529 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "4-31G*" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) followed<OutSimpleCo> = [ "N-inversion" 4 3 2 1 ] ) method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 ) optimizer object for the molecular geometry opt<EFCOpt>: ( transition_state = yes mode_following = yes max_iterations = 20 function = $..:mole update<PowellUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Transition State Optimization with a Computed Guess Hessian
This example shows a transition state optimization of the N-inversion inusing mode following. The initial geometry was obtained by doing a few fixed coordinate optimizations along the inversion coordinate. An approximate guess Hessian will be computed, which makes the optimiziation converge much faster in this case.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = CS { atoms geometry } = { H [ 3.045436 -0.697438 -1.596748 ] H [ 3.045436 -0.697438 1.596748 ] N [ 2.098157 -0.482779 -0.000000 ] C [ -0.582616 -0.151798 0.000000 ] H [ -1.171620 1.822306 0.000000 ] H [ -1.417337 -1.042238 -1.647529 ] H [ -1.417337 -1.042238 1.647529 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "4-31G*" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no molecular coordinates for optimization coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) followed<OutSimpleCo> = [ "N-inversion" 4 3 2 1 ] ) method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 16000000 guess_hessian<FinDispMolecularHessian>: ( molecule = $:molecule only_totally_symmetric = yes eliminate_cubic_terms = no checkpoint = no energy<CLHF>: ( molecule = $:molecule memory = 16000000 basis<GaussianBasisSet>: ( name = "3-21G" molecule = $:molecule ) ) ) ) optimizer object for the molecular geometry opt<EFCOpt>: ( transition_state = yes mode_following = yes max_iterations = 20 function = $..:mole update<PowellUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) )Hartree-Fock energy with intermediate checkpointing
The following two sections demonstrate how MPQC can be used to save themole
object periodically. This input will compute the Hartree-Fock energy of water while saving themole
object every 3 iterations.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = yes filename = "h2o-rhf-STO3G" checkpoint_freq = 3 savestate = no method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 ) )The
mole
object will be saved to files named "h2o-rhf-STO3G.wfn.<iter#>.tmp" where <iter#> is the SCF iteration number (3, 6, etc.). Only the most recent file is kept, files from previous iterations are removed automatically. Keywordfilename
here is used to set the default file name prefix.MP2-R12 energy with intermediate checkpointing
The following input will compute the MP2-R12 energy of water in standard approximation A' (MP2-R12/A') while saving themole
object at intermediate checkpoints.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "cc-pVDZ" molecule = $:molecule ) auxiliary basis set specification abasis<GaussianBasisSet>: ( name = "aug-cc-pVDZ" molecule = $:molecule ) mpqc: ( checkpoint = yes filename = "h2o-mp2r12ap-vdz-avdz" savestate = no method for computing the molecule's energy mole<MBPT2_R12>: ( molecule = $:molecule basis = $:basis aux_basis = $:abasis stdapprox = "A'" nfzc = 1 memory = 16000000 integrals<IntegralCints>:() reference wavefunction reference<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 integrals<IntegralCints>:() ) ) )The
mole
object will be saved to a file namedh2o-mp2r12ap-vdz-avdz.wfn"
. Keywordfilename
here is used to set the default file name prefix. Objects of theMBPT2_R12
type are checkpointed after the HF procedure, after the first integrals (SBS) transformation, and after the optional second (ABS) transformation.HF gradient computed from a previously computed HF wave funtion
The following will illustrate how to reuse previously computedMolecularEnergy
objects in subsequent computations. The first input computes Hartree-Fock energy for water and saves themole
object to fileh2o-rhf-sto3g.wfn
.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) mpqc: ( checkpoint = no savestate = yes filename = "h2o-rhf-sto3g" method for computing the molecule's energy mole<CLHF>: ( molecule = $:molecule basis = $:basis memory = 16000000 ) )The second input reuses the
mole
object from the previous run to compute the gradient of the Hartree-Fock energy.
emacs should use -*- KeyVal -*- mode mpqc: ( checkpoint = no savestate = no restart = yes restart_file = "h2o-rhf-sto3g.wfn" do_gradient = yes )MP2 Energy computed using precomputed Hartree-Fock wave function
The following input will compute the MP2 energy of water using a saved Hartree-Fock wave function obtained using the first input from HF gradient computed from a previously computed HF wave funtion.
emacs should use -*- KeyVal -*- mode molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.00000000 0.00000000 0.37000000 ] H [ 0.78000000 0.00000000 -0.18000000 ] H [ -0.78000000 0.00000000 -0.18000000 ] } ) basis set specification basis<GaussianBasisSet>: ( name = "STO-3G" molecule = $:molecule ) wave function file object specification wfnfile<BcastStateInBin>:file = "h2o-rhf-sto3g.wfn" mpqc: ( checkpoint = no savestate = no method for computing the molecule's energy mole<MBPT2>: ( molecule = $:molecule basis = $:basis memory = 16000000 reference wavefunction reference<SavableStateProxy>: ( statein = $:wfnfile object = "CLHF" ) ) )Note that now object
reference
is of typeSavableStateProxy
, rather thanCLHF
.SavableStateProxy
is a special object type that can be converted at runtime into the desired type (in this case,CLHF
, as indicated byobject
).
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