SCF Program Research Articles

Revisiting the effectiveness of HOPE/swift‐certain‐fair supervision programs: A meta‐analytic review

AbstractResearch SummaryOriginated nearly two decades ago in Hawaii by Judge Steven Alm, a community supervision‐court model known as “Project HOPE” proposed to reduce probation failure by responding to violations with immediate but short jail terms. Despite negative evidence from Lattimore and colleagues’ 2016 Demonstration Field Experiment (DFE) across four locations, advocates continued to trumpet programs based on Project HOPE's core principles of swift, certain, and fair (SCF) sanctions, arguing that these deterrence‐oriented interventions—now known under the acronym SCF programs–reduce recidivism. To assess this claim, a meta‐analysis was conducted of 18 studies reporting on 24 separate evaluations of programs falling under the Project HOPE/SCF umbrella. The analysis revealed that the intervention had a statistically significant but substantively small impact on recidivism (the main overall effect = −.058). Moderator analyses revealed weak to null findings across variations in methodological and HOPE/SCF program characteristics.Policy ImplicationsAt present, evaluation evidence is weak and not robust enough to support the continued government funding and implementation of SCF programs in their current form on grounds of recidivism reduction. Such deterrence‐oriented programs may be based on a flawed theory of recidivism that fails to identify criminogenic risk factors for change. SCF programs might prove more effective if integrated with treatment modalities, though this remains to be demonstrated. More broadly, a range of community supervision approaches now exist that emphasize building relationships with individuals under supervision and guiding their prosocial development. These alternatives might offer a more promising avenue for reform than current programs based on SCF principles.

Implementing Frequent Substance Use Testing with Swift-Certain-Fair Sanctions: Stakeholder Insights from a Pilot Program with Volunteer Probationers

Abstract Reducing substance use among individuals subject to community supervision is an important goal for many judges and community corrections officers. Some jurisdictions have had success by ordering justice-involved individuals to frequent substance use testing with swift, certain, and fair (SCF) sanctions for non-compliance. South Dakota’s 24/7 Sobriety program is one example of a SCF program that has also been adopted statewide in Montana, North Dakota, and other jurisdictions. As other entities outside the Great Plains attempt to adopt the 24/7 approach, there is a need to examine how the program is implemented. This paper examines a 24/7-inspired pilot program that was implemented in a southwestern county in the US in 2018. Data on participation rates and testing results for the 6-month pilot program were examined. Using a semi-structured interview protocol with questions that were adapted from the Consolidated Framework for Implementation Research (CFIR) interview guide, we interviewed nine individuals from six stakeholder groups: 1) Court, 2) District Attorney, 3) Public Defender, 4) Probation, 5) Sheriff, and 6) the non-profit organization that administered the testing. There were important differences in how the program was implemented in the county versus South Dakota’s 24/7 program—namely, there was a different target population, participation was voluntary, and testing was conducted in a different setting which increased costs. While county stakeholders decided to discontinue the program after the pilot period, it was able to implement a SCF program and overcome many of the challenges it confronted. There is some interest in exploring implementation of the SCF with those arrested for driving under the influence of alcohol in the county. For jurisdictions considering the implementation of an SCF program, it makes sense to start with a pilot program with pre-determined objectives and timeline for consistency. It is also crucial to hold regular meetings with all relevant stakeholders before and during the pilot to address context-specific challenges. Conducting an implementation analysis of this process based on the CFIR guide can be useful for understanding why the pilot was a success or failure, and how it may be improved.

A simplified density matrix minimization for linear scaling self-consistent field theory

A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tůma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree–Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation.

Parallel direct SCF and gradient program for workstation clusters

AbstractA parallel direct SCF and gradient program for workstation clusters has been implemented on the basis of the ab initio program package TURBOMOLE. Applications on large molecular systems monitor an appreciable speedup in residence time. © John Wiley & Sons, Inc.

UBMBPT—unrestricted Hartree—Fock many-body perturbation theory program in C

The open-shell single-reference many-body perturbation theory (MBPT) method for electron correlation calculation has been implemented up to the third order. The inclusion of bubble as well as non-bubble diagrams allows the unrestricted Hartree—Fock (UHF) reference with the UHF as well as the restricted Hartree—Fock (RHF) optimized orbitals. The program has been implemented in C language for its efficiency and flexibility. Given the input requirements and physical resource limitations, dynamic memory allocation capability of C allows optimal use of physical memory automatically. Input data are taken from the standard input stream in text/ASCII form for generality; allowing interoperation with programs in other languages and piping for minimizing disk space requirements. If the correct input is provided by the appropriate SCF program and prefilter, user involvement in the calculation is minimal. Various command line options are provided to monitor the program progress through timings, memory allocation and deallocation as well as file and disk size tracing. The appropriate environment variables under UNIX operating system allow flexible reassignment of temporary files to different directories and/or disks without program recompilation.

Massively parallel direct SCF calculations on large metal clusters: Ni5-Ni481

The convergence of the cluster model with respect to excitation energies, ionization potentials and hydrogen chemisorption energy in the four-fold hollow site of the Ni(100) surface is studied for a sequence of cluster models from Ni5 up to Ni181. For the largest, Ni481, cluster studied, only the structure of the occupied levels for one state is obtained. The concept of bond-preparation is found to be essential for the evaluation of chemisorption energies also for clusters with more than 100 atoms. The cluster excitation energies show a slow decrease such that even for Ni181 the step between the lower excited states is still 0.1–0.2 eV. The effect ofp-functions on surrounding cluster atoms is found to be 3–4 kcal/mol independent of cluster-size. The direct SCF program DISCO was parallelized using the TCGMSG toolkit in order to perform the calculations. The easy strategy utilized is analysed and exhaustive timings on the Alliant Campus/800 MPP system with 200 CPU's are presented.

Integral re-use in the numerical calculation of vibrational frequencies in ab initio SCF programs

An algorithm is presented which accelerates the computation of the Hessian matrix via numerical differentiation of analytically computed gradients. The algorithm discerns between two-electron integrals, whose value is not affected by the current displacement of an atom in x -, y -, or z -direction, and those which must actually be calculated. The method has been implemented in the program package GAMESS.

Parallel direct SCF for large-scale calculations

Quantum chemistry has become an essential tool in many areas of chemical research; however, quantum chemistry is not yet playing a role in many exciting new chemical disciplines, such as medicinal chemistry and materials science, where the size of the chemical systems has been too large to study usingab initio chemical methods. The development of massively parallel supercomputers offers the potential to predict properties relevant to a variety of problems in these burgeoning new fields. The goal of this project is to develop a set of parallelized “production codes” for initially a relatively limited set of methods. As a key part of this project we are experimenting with the use of modern programming languages and methodologies to make these programs both portable and reusable. This paper describes the development of a massively parallel direct SCF program, MPSCF. For systems over a few hundred basic functions, MPSCF running on 256 nCUBE processors performs nearly as well as Gaussian 90 running on a single processor Cray Y-MP. On the next generation of parallel computers, such as the Intel Touchstone Delta, MPSCF should allow the SCF calculations on chemical systems too large for vector supercomputers.

Vector coupling coefficients for calculations of transition‐metal atoms and ions by the SCF coupling operator method

AbstractWe derived the necessary conditions to which the vector coupling coefficients (VCC) a and b describing atomic L,S‐multiplets of the configurations dN (1 ≤ N ≤ 9), should satisfy. Special attention is paid to the states of non‐Roothaan type for which VCC depend on the choice of degenerate d‐orbitals basis set determined within the accuracy up to an orthogonal transformation u. It is shown that for such states the direct sum of matrices ‖a‖ and ‖b‖ must be the non‐symmetric matrix. Obtained VCC were used for the ab initio calculations (basis set (14s9p5d)/[8s4p2d] from [15]) on first‐row transition atoms (from Sc to Cu) to compare to similar calculations [16], in which the Peterson's VCC have been used, and with calculations [15] carried out by the atomic SCF program [4] as well.

NH 3 and PH 3 molecular quadrupole moments and the signs of molecular g-values

Molecular Zeeman effect data for NH 3 and PH 3 was reviewed and reanalyzed to obtain molecular quadrupole moments. Since the signs of molecular g-values were not directly measured, molecular quadrupole moments were also calculated using ab initio SCF programs to remove ambiguities in the signs of g-values. For NH 3, Q cc (measured) = −3.4(4) buckingham and Q cc (calculated) = −2.8 buckingham. For PH 3, Q cc (measured) = −2.3(12) buckingham and Q cc (calculated) = −2.4 buckingham. These values support positive g-values for NH 3 ( g aa = g bb =0.568(2), g cc =0.500(2)), and for PH 3 g aa = g bb =−0.325(9), and g cc =0.011(1).

Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F, Cl, Br, I)

Hartree-Fock and configuration-interaction Pseudopotential calculations of the electronic structure and properties of the diatomic zinc monohalides ZnF, ZnCl, ZnBr and ZnI were carried out using a modified version of Pople's SCF program GAUSSIAN 86. Predictions were made for the as yet unmeasured bond lengths and dissociation energies of these species. The calculated bond force constants and vibrational frequencies for ZnCl and ZnI agree well with those obtained experimentally from vapour phase UV emission spectra and from matrix-isolation Raman studies. In the case of ZnBr, the vapour UV and matrix Raman values are very different, and neither agrees well with the calculated value. The fact that the calculated values for the zinc halides show the expected trend from the fluoride to the iodide suggests that neither experimental value for ZnBr is correct.

Computational chemistry with transputers: a direct SCF program

By using transputers it is possible to build up networks of parallel processors with varying topology. Due to the architecture of the processors it is appropriate to use the MIMD (multiple instruction multiple data) concept of parallel computing. The most suitable programming language is OCCAM. We investigate the use of transputer networks in computational chemistry, starting with the direct SCF method. The most time consuming step, the calculation of the two electron integrals is executed parallelly. Each node in the network calculates whole batches of integrals. The main program is written in OCCAM. For some large-scale arithmetic processes running on a single node, however, we used FORTRAN subroutines out of standard ab-initio programs to reduce the programming effort. Test calculations show, that the integral calculation step can be parallelized very efficiently. We observe a speed-up of almost 8 using eight network processors. Even in consideration of the scalar part of the SCF iteration, the speed-up is not less than 7.1.

An intrinsic localization procedure for active CAS SCF orbitals

An intrinsic localization criterion for the active (valence) orbitals of a CAS SCF wavefunction is presented. The localization criterion is based on minimization of the energy of a “perfect pairing” configuration. Equations for carrying out the localization in terms of an exponential transformation are developed. The technique can easily be incorporated into any MC SCF program. The CAS SCF wavefunction obtained using these localized active orbitals corresponds to a full VB calculation where the VB structures are built from orthogonal “molecule adapted minimal basis set atomic orbitals” and thus offers an interpretational advantage over the use of canonical CAS SCF orbitals. The method is applied to the 1,3-dipole, nitrone.

A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations

A general purpose MC SCF program with a direct, fully second-order and step-restricted algorithm is presented. The direct character refers to the solution of an MC SCF eigenvalue equation by means of successive linear transformations where the norm-extended hessian matrix is multiplied onto a trial vector without explicitly constructing the hessian. This allows for applications to large wavefunctions. In the iterative solution of the eigenvalue equation a norm-extended optimization algorithm is utilized in which the number of negative eigenvalues of the hessian is monitored. The step control is based on the trust region concept and is accomplished by means of a simple modification of the Davidson—Liu simultaneous expansion method for iterative calculation of an eigenvector. Convergence to the lowest state of a symmetry is thereby guaranteed, and test calculations also show reliable convergence for excited states. We outline the theory and describe in detail an efficient implementation, illustrated with sample calculations.

A systematic preparation of new contracted Gaussian‐type orbital sets. IV. The effect of additional 3s functions introduced by the use of the six‐membered 3dGTOs

AbstractThe Gaussian‐type basis sets for molecular calculations are usually prepared by an atomic SCF program in which spherical coordinates are used. On the other hand, many molecular SCF and CI programs are written by using the Cartesian coordinates and as a result six‐membered d‐type functions (x2, y2, z2, xy, yz, zx)e−γr2 are often used. They contain one additional 3s function which does not exist in the atomic calculation. Therefore, we shall have an incorrect, deeper molecular binding energy, unless we readjust the atomic total energy by adding the 3s orbital to the original basis set. Some examples are shown in the case of Cu2 molecule, where we have found that the correction is quite appreciable, which was overlooked in previous work.

Molecular SCF calculations on the F centre of LiF

A molecular ab initio SCF program has been used to calculate the energy levels of the F centre in LiF using a model crystal potential which includes explicitly the electrons of up to third neighbours to the defect and a truncated point-charge representation of the rest of the lattice. The most complete calculations underestimate the 2S→ 2P excitation energy by 35% and this suggests that the model potential needs to be further extended for this technique to be successful.

Efficient evaluation of molecular integrals over s,p,d,f gaussian basis sets

A strategy for an efficient evaluation of molecular integrals involving gaussian functions of high angular momentum is reported. Original algorithms and computational methods are discussed, which have been incorporated into the integral part of the molecular SCF program system ASTERIX. The recent extension of this program to the computation of molecular integrals ovber basis sets involving f-type orbitals is stressed. Illustrative execution times are reported for significantly large basis sets.

Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates

Symmetry methods employed in the HONDO ab initio polyatomic SCF program are extended to the analytic computation of energy gradients. Validity of the Hellmann–Feynman theorem is not assumed, i.e., all two-electron contributions to the gradient are included explicitly. The method is geared to the efficient computation of entire blocks of two-electron integrals. Just one of a set of symmetrically related blocks must be computed. The gradient contribution from each unique block is multiplied by q4, the number of equivalent blocks, and added into a ’’skeleton gradient vector,’’ all other blocks are simply omitted. After processing molecular integrals, the true gradient vector is generated by projecting the symmetric component out of the skeleton vector. The analysis is based on Eqs. (26) and (33) which are valid for many variational wavefunctions including restricted closed shell and unrestricted open shell self-consistent field functions. We also extend the use of translational symmetry proposed previously by Morokuma et al. To illustrate the method, the gradient of the restricted SCF energy is computed for eclipsed ethane using a Pople-type 63lG** basis and D3h symmetry. The same calculation is repeated using various subgroups of D3h. Computation times for SCF and for the gradient are each roughly inversely proportional to the order of the group, and for a given symmetry, the gradient computation takes about two and a half times as long as SCF.

A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials (EP). The EP’s are based on numerical Dirac–Hartree–Fock calculations for atoms and on the Phillips–Kleinman transformation with other aspects similar to the treatments of Goddard and Melius and Kahn, Baybutt, and Truhlar. The EP’s may be written UEP=Σl Σj=*l−1/2*l+1/2 Σm=−jj UljEP(r) ‖ljm≳<ljm‖, where ‖ljm≳ is a two-component angular basis function that is a product of a two-component Pauli spinor and spherical harmonics. The numerical functions UljEP(r) are approximated as expansions in terms of Gaussian or exponential functions. The use of these EP’s enables one to use the jj-coupling scheme for subsequent applications in all-valence-electron calculations on heavy atoms and their molecules. A standard atomic SCF program has been modified to accommodate these EP’s and Gaussian and exponential basis sets having the proper j angular dependence. Energy levels for many atomic states of Xe and Au were calculated. The study of Xe excited states indicates that the spin–orbit splittings are reasonably approximated and that the numerical DHF calculations are adequately reproduced. Au has been treated as an atom with 1, 11, 17, 19, or 33 valence electrons to investigate the effects of redefinition of the core.

Molecular symmetry and closed‐shell SCF calculations. I

AbstractFor efficient integral evaluation, orbital basis functions are grouped into shells and integrals into blocks in the recently developed SCF program Hondo. This shell structure is ideally suited to the scheme of Dacre and Elder for using point group symmetry. An entire block of two‐electron integrals is eliminated if it is symmetrically equivalent to another block with a higher index (four label). Using the “petite list” of blocks of integrals, a skeleton Fock matrix is formed from which the true Fock matrix is generated by “symmetrization.” We prove two theorems which provide a clear and rigorous justification for this version of the Dacre–Elder procedure. We compare SCF calculations on the phosphorus molecule using Td symmetry with those using various subgroups of Td. The number of integrals computed is found to be approximately inversely proportional to the order of the group. Integral evaluation time and SCF iteration time are each linear functions of the number of integrals. The computer spends a negligible amount of time in executing symmetry‐related code, and the human effort involved is little more than picking the appropriate Schönflies symbol for the molecule.