Fritz Schaefer's group at UC Berkeley. Current version of MPQC works with stable versions of Psi 3 starting with 3.2.0. From now on we will refer to Psi 3 as simply Psi. Psi is written primarily in C and executes in serial mode only. The interface between Psi and MPQC is intended mainly for Psi users who wish to exploit MPQC's geometry optimization and frequency analyses capabilities with Psi energies and gradients.
The following sections explain how to use Psi from MPQC:
PSIBIN
/usr/local/psi/bin
. Use PSIBIN
environmental variable to point to the right location. mpqc
section, mole
MolecularEnergy object, etc.). In addition the following rules apply: psienv
of type PsiExEnv. PsiExEnv contains job specific information, such as the directory in which Psi input, output, and checkpoint files will be kept, filename prefix, scratch directories, etc. It makes sense to define one such object and simply refer to it from all PsiWavefunction objects. See PsiExEnv class documentation for more info. psienv
of type PsiExEnv. The following keywords are used by its KeyVal constructor: cwd
/tmp
. fileprefix
name
in Psi psi:files:default
section. Defaults to psi
. stdout
psi.stdout
. stderr
psi.stderr
. nscratch
nvolume
in Psi psi:files:default
section. Default is 1. scratch
volumex
in Psi psi:files:default
section. There's no default. Here's an example:
psienv<PsiExEnv>: ( cwd = ./ fileprefix = psi.test nscratch = 2 scratch = [ "/scratch1/" "/scratch2/" ] )
basis
, molecule
, etc.). In addition, PsiWavefunction's KeyVal constructor looks for the following keywords in the input file: psienv
docc
socc
frozen_docc
frozen_uocc
total_charge
docc
nor socc
are given. multiplicity
docc
nor socc
are given. memory
docc
, socc
, frozen_docc
, frozen_uocc
, total_charge
, and multiplicity
are used by appropriate specializations of PsiWavefunctions, i.e. PsiCLHF only checks for docc
, etc.
PsiWavefunction specializations PsiCCSD and PsiCCSD_T also look for keyword reference
which specifies the reference wave function (an object of type PsiSCF). All classes for correlated Psi wave functions will require such an object.
Here are a few examples of PsiWavefunctions:
% % ROHF DZ on F atom % mole<PsiHSOSHF>: ( docc = [ 2 0 0 0 0 1 1 0 ] socc = [ 0 0 0 0 0 0 0 1] memory = 10000000
% Psi Environment data psienv<PsiExEnv>: ( cwd = ./ fileprefix = f.dz.test stdout = f.dz.test.stdout stderr = f.dz.test.stderr nscratch = 1 scratch = [ "/scratch/mpqc/" ] )
% MolecularEnergy input molecule<Molecule>: ( {atoms geometry} = { F [ 0.0 0.0 0.0 ] } )
% Basis input basis<GaussianBasisSet>: ( molecule = $..:molecule name = "DZ (Dunning)" )
)
% % RHF CCSD/cc-pVDZ on water % mole<PsiCCSD>: ( frozen_docc = [1 0 0 0] memory = 40000000
% Psi Environment data psienv<PsiExEnv>: ( cwd = ./ fileprefix = h2o.ccpvdz.ccsd.test nscratch = 1 scratch = [ "/tmp/" ] )
% MolecularEnergy input molecule<Molecule>: ( {atoms geometry} = { H [ -1.5 0.0 -0.3 ] H [ 1.5 0.0 -0.3 ] O [ 0.0 0.0 1.0 ] } )
% Basis input basis<GaussianBasisSet>: ( molecule = $..:molecule name = "cc-pVDZ" )
reference<PsiCLHF>: ( psienv = $..:psienv molecule = $..:molecule basis = $..:basis total_charge = 0 multiplicity = 1 ) )
Here's an optimization + subsequent frequency analysis on water molecule at the RHF CCSD 6-311G** level:
% Emacs should use -*- KeyVal -*- mode % this file was automatically generated % label: water test series % molecule specification molecule<Molecule>: ( symmetry = C2V unit = angstrom { atoms geometry } = { O [ 0.000000000000 0.000000000000 0.369372944000 ] H [ 0.783975899000 0.000000000000 -0.184686472000 ] H [ -0.783975899000 0.000000000000 -0.184686472000 ] } ) % basis set specification basis<GaussianBasisSet>: ( name = "6-311G**" molecule = $:molecule ) % Psi environment specification psienv<PsiExEnv>: ( cwd = ./ fileprefix = mpqcpsi stdout = mpqcpsi.stdout stderr = mpqcpsi.stderr nscratch = 1 scratch = [ "/scratch/evaleev/" ] )
mpqc: ( checkpoint = no savestate = no restart = no coor<SymmMolecularCoor>: ( molecule = $:molecule generator<IntCoorGen>: ( molecule = $:molecule ) ) % molecular coordinates for optimization do_energy = yes do_gradient = no % method for computing the molecule's energy mole<PsiCCSD>: ( molecule = $:molecule basis = $:basis coor = $..:coor psienv = $:psienv memory = 32000000 reference<PsiCLHF>: ( psienv = $:psienv molecule = $:molecule total_charge = 0 multiplicity = 1 basis = $:basis memory = 32000000 ) hessian<FinDispMolecularHessian>: ( point_group<PointGroup>: symmetry = C2V checkpoint = no restart = no ) ) optimize = yes % optimizer object for the molecular geometry opt<QNewtonOpt>: ( max_iterations = 20 function = $..:mole update<BFGSUpdate>: () convergence<MolEnergyConvergence>: ( cartesian = yes energy = $..:..:mole ) ) % vibrational frequency input freq<MolecularFrequencies>: ( point_group<PointGroup>: symmetry = C2V molecule = $:molecule ) )