Nwchem Scf Thresh

If doing an MP2 gradient with the TIGHT directive, make sure the SCF input block is after the MP2 block and then in the SCF block put SCF thresh 1e-7 tol2e 1e-10 END This may still not fix the problem if the calculation is using the semi-direct algorithm. See the ARMCI-MPI paper for results. gov while specific bugs should be send to [email protected] 5089892 -418. gov e-mail list. THRESH This directive specifies the convergence threshold for the calculation. 5 SCF Initial Guess 4. gov Thu Mar 19 09:00:35 2009 Received: from odyssey. Output info: + This compute calculates a local vector or local array depending on the +number of keywords. With this option you can look at the NWChem output while it is generated. Norm of the orbital gradient, default 1. A large number of sample input and output files can be found in the ~chem/nwchem/examples directory. 0e-10 end tce mkccsd thresh 1. any difference with the values printed by NWChem. For OP Score's beta test, based on the characteristics of each match your results may be somewhat inaccurate We will keep trying to improve the indicators and calculations used in OP Score so we can create the most objective rating possible. 23-25 Some results are also checked with the larger basis sets def2-QZVP and def2-QZVPPD. I will highly appreciate your answers towards better understanding of the el-ph calculations. 44314268 C -1. NATURAL ATOMIC ORBITAL AND NATURAL BOND ORBITAL ANALYSIS Omówienie przykładowych zagadnień związanych z analizą NBO Piotr Wojciechowski, Wrocław Analiza NBO prof. Box 999, Richland, AW 99352 September 2006. Compact Representation of Continuous Energy Surfaces for More Efficient Protein Design Mark A. The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. c Some of. Like many mathematical problems involving non-linear equations, prior to the application of a technique to search for a numerical solution, an initial guess for the solution must be generated. I will highly appreciate your answers towards better understanding of the el-ph calculations. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. Gaussian 03 or Gaussian 09 will correctly make these choices by default. Vibrational frequencies. See instructions for obtaining the code. memorty leak in cray global arrays / NWchem 6. 45255919 -1. How to obtain NWCHEM. It achieves this performance on EMSL's 2310-processor HP system, Chinook. logical function tce_energy(rtdb) c c $Id: tce_energy. Advances in molecular quantum chemistry contained in the Q-Chem 4 pr ogram package Yihan Shao a , Zhengting Gan a , Evgeny Epifano vsky a , b , c , Andrew T. A number of theories are supported by NWChem, the maxiter 20 end most widely used are reviewed in the remainder of the paper. NWChem is the DOE flagship quantum chemistry code, which was designed from scratch to run on supercomputers. eabi_attribute 28, 1. It achieves this performance on EMSL's 2310-processor HP system, Chinook. Sample input files Water SCF calculation and geometry optimization in a 6-31g basis. 06738289 N 0. *****>bugfix. org for additional information. Quadratically convergent SCF is implemented in NWChem. Multi Scale Command: MSCALE¶ The multiscale command causes CHARMM to run several independent but connected calculations using subsystems. NWChem has interfaces to several different packages which are listed below. Get notifications on updates for this project. NWChem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Advances in molecular quantum chemistry contained in the Q-Chem 4 pr ogram package Yihan Shao a , Zhengting Gan a , Evgeny Epifano vsky a , b , c , Andrew T. Hartree-Fock or Self-consistent Field The NWChem self-consistent field (SCF) module computes closed-shell restricted Hartree-Fock (RHF) wavefunctions, restricted high-spin open-shell Hartree-Fock (ROHF) wavefunctions, and spin-unrestricted Hartree-Fock (UHF) wavefunctions. jp 2018/07/05. The software is available on PENZIAS and ANDY. Box 999, Richland, WA 99352 August 2008. This is undesirable in the case of shell model QM/MM because the core and shell point charges will correctly be very close to each other. 0 Molecular Sciences Software Group W. In general, the NWChem authors work with the authors of the other packages to make sure that the interface works. I managed to get the job to run slightly further before dying by nursing the memory options, but it seems to fail eventually. The nuclear hessian which is used to compute the vibrational frequencies can be computed by finite difference for any ab initio wave-function that has analytic gradients or by analytic methods for SCF and DFT (see Hessians for details). How to build NWCHEM. Neither the United States Government nor the United States Department of Energy, nor Battelle,. Dissociation of hydrogen fluoride in HF(H2O)7 Article in The Journal of Chemical Physics 120(10):4690-4695 · March 2004 with 53 Reads How we measure 'reads'. Electronic structure capability includes DFT (including meta-GGA and double-hybrid functions), MCSCF, MP2, spin-free CCSD(T) and the TCE, which provides all many-body methods up to CCSDTQ. scf, dft or mp2) and the keyword denotes particular operations (e. diff -pruN. 3 THRESH -- the convergence threshold of. A number of theories are supported by NWChem, the maxiter 20 end most widely used are reviewed in the remainder of the paper. 0 attempts to verify the input geometry by excluding atoms or point charges that lie too close to each other. any difference with the values printed by NWChem. DFT Input | Prede ned Functionals NWChem de nes dozens of functionals. The norm of the orbital gradient corresponds roughly to the precision available in the wavefunction, and the energy should be converged to approximately the square of this number. But the default in NWChem is always to use Cartesian d and f functions. There are other packages available such as NWChem or Gaussian for all-electron calculations. If doing an MP2 gradient with the TIGHT directive, make sure the SCF input block is after the MP2 block and then in the SCF block put SCF thresh 1e-7 tol2e 1e-10 END This may still not fix the problem if the calculation is using the semi-direct algorithm. PubMed Central. echo start cytosine_oh memory stack 2500 mb heap 400 mb global 5000 mb noverify geometry units bohr noautosym C -0. 80252415 C 1. 5 SCF Initial Guess 4. Simple Input File --SCF geometry optimization A simple example of an NWChem input file is an SCF geometry optimization of the nitrogen molecule, using a Dunning cc-pvdz basis set. Pseudo potential wise, you can create a pseudo potential to your desire, as long as you can validify your results. This input file contains the. 0e-10 singlet rhf end tce freeze atomic ccsdta tilesize 15 thresh 1. The following section presents two input files to illustrate the directive syntax and input file format for NWChem applications. fpu vfpv3-d16. gov while specific bugs should be send to [email protected] NWCHEM Programmer’s Guide, Release 5. eabi_attribute 27, 3. 7) –Original CCSD code can only handle RHF reference wavefunctions, TCE can handle RHF, UHF, or ROHF. 44314268 C -1. NATURAL ATOMIC ORBITAL AND NATURAL BOND ORBITAL ANALYSIS Omówienie przykładowych zagadnień związanych z analizą NBO Piotr Wojciechowski, Wrocław Analiza NBO prof. Gilbert d , Michael W ormit e. 7) -Original CCSD code can only handle RHF reference wavefunctions, TCE can handle RHF, UHF, or ROHF. Contents of NWChem User Manual. Defining the wavefunction threshold You may modify the default threshold for the wavefunction. NWChem has interfaces to several different packages which are listed below. threshold max. task scf Je Hammond NWChem Tutorial. 0e-10 tol2e 1. Please note that for some systems use of this option may lead to convergence problems. arch armv7-a. NATURAL ATOMIC ORBITAL AND NATURAL BOND ORBITAL ANALYSIS Omówienie przykładowych zagadnień związanych z analizą NBO Piotr Wojciechowski, Wrocław Analiza NBO prof. NWChem has been developed by the Molecular Sciences Software group at the Department of Energy's EMSL. NWChem runs faster with ARMCI-MPI than with the native ARMCI as of September 2012. See NWChem home page www. gov while specific bugs should be send to [email protected] eabi_attribute 21, 1. 535258 > Nb 1. syntax unified. Get newsletters and notices that include site news, special offers and exclusive discounts about IT products & services. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory. org for additional information. Hessian Print Control Specifications. 135716 > Nb 0. Using NWChem with shell model potentials NWChem 6. However, as I'm still running debian jessie on my work computers and cluster I have failed to appreciate quite how different things work in debian stretch. THRESH This directive specifies the convergence threshold for the calculation. This input file contains the. 17 Hartree-Fock or SCF, MCSCF and MP2 Gradients. Norm of the orbital gradient, default 1. 10/Submit) id j2A0OvCF023057 for. NWChem is available on almost all high-performance computing platforms, workstations, PCs running LINUX, as well as clusters of desktop platforms or workgroup servers. Box 999, Richland, WA 99352 September 2006 worksponsored UnitedStates Government. As the solvers in the two modules are di erent, the distinction. 0e-4 thresh 1. I appear to have hit the same issue on EPSRC Archer (compile module). threshold max. –When you can’t do the calculation otherwise. From [email protected] A 'chain-of-spheres' algorithm for the Hartree-Fock exchange. However, Gaussian considers that there are 364 basis functions, whereas NWChem gives a value of 414. Quadratically convergent SCF is implemented in NWChem. Karol Strutynski left the following comment on a post about NWChem and Gabedit: Hello, I have one important comment: The vectors coefficients in the nwchem output are incomplete! The default behaviour of nwchem is to print 10 first coefficients with value bigger than 0. I managed to get the job to run slightly further before dying by nursing the memory options, but it seems to fail eventually. Inmate First Name. release66:tce. 0e-10 tol2e 1. It is planned to extend it to handle 1000+ basis functions. NWChem User Documentation Release 4. All packages require a control file that dictates the options to be passed to the individual package. 1 Introduction. This software uses MPI as a message-passing system and is (in principle) able to run on an arbitrary number of processors. See NWChem home page www. 167 vwn_1_rpa 0. NWChem has interfaces to several different packages which are listed below. Using NWChem with shell model potentials NWChem 6. The usual defaults for the convergence of the wavefunction for single point and gradient calculations is generally not tight enough for analytic hessians. 94806964 -0. Students also will become familiar with different software packages, including MOLDEN for general model building, Gaussian, Firefly, and NWChem for quantum chemical calculations, and BOSS for liquid simulations. 07832 Sc -3. Introduction 10. NWChem has interfaces to several different packages which are listed below. Blue Waters does not provide precompiled NWCHEM binaries. gov Thu Mar 19 09:00:35 2009 Received: from odyssey. energy, gradient or optimize). eabi_attribute 24, 1. However, the MP2 energies are quite different even though the geometries are exactly the same (copy, paste, verified). Aquino, Northwestern University (O. logical function tce_energy(rtdb) c c $Id: tce_energy. At present, the functionality is limited to energy and gradient calculations, implemented through the gamess families of Tcl procedures. 0e-10 end tce mkccsd thresh 1. 87745746 -0. –The original MP2, CCSD, and CCSD(T) code in NWChem is more efficient than using the TCE (as of version 4. 67531900 -0. From [email protected] Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory P. diff -Naur lammps-28Mar16/doc/Manual. THRESH This directive specifies the convergence threshold for the calculation. * HF SCF energies: One can get consistent results from both programs by either specifying "basis cartesian" instead of "basis spherical" the NWChem input or specify 5D functions in the Gaussian03 input. START p2ta_eomccsd PERMANENT_DIR /dtemp/kowalski MEMORY stack 1200 mb heap 100 mb global 1500 mb noverify GEOMETRY units angstrom SYMMETRY d2h H -12. Multiconfiguration SCF. 218 slater 0. 1 Introduction. NATURAL ATOMIC ORBITAL AND NATURAL BOND ORBITAL ANALYSIS Omówienie przykładowych zagadnień związanych z analizą NBO Piotr Wojciechowski, Wrocław Analiza NBO prof. I am willing to run electron-phonon calculations for my Ni system of interest and have few queries to clarify and questions as well. Inmate First Name. 計算科学技術特論B 大規模量子化学計算(1) 小林正人 (北海道大学理学研究院) [email protected] xyz nwchem en_scf. 1 High Performance Computational Chemistry Group W. *****>bugfix. It is really strange that, for a medium calculation that could run with only one node, fails using two or more nodes. ; Berson, Michael J. Multi Scale Command: MSCALE¶ The multiscale command causes CHARMM to run several independent but connected calculations using subsystems. The Tensor Contraction Engine (TCE) Module of NWChem implements a variety of approximations that converge at the exact solutions of Schrödinger equation. 83250395 -1. Edo basis spherical * library 6-31G* end dft xc HFexch 0. 58834700 end basis spherical O library cc-pvdz H library cc-pvdz end charge 0 scf rohf singlet thresh 1. 06738289 N 0. The nuclear hessian which is used to compute the vibrational frequencies can be computed by finite difference for any ab initio wave-function that has analytic gradients or by analytic methods for SCF and DFT (see Hessians for details). The GAMESS-UK interface permits the execution of relatively simple GAMESS-UK jobs from within ChemShell. The NWChem self-consistent field (SCF) module computes closed-shell restricted Hartree-Fock (RHF) wavefunctions, restricted high-spin open-shell Hartree-Fock (ROHF) wavefunctions, and spin-unrestricted Hartree-Fock (UHF) wavefunctions. Gaussian 03 or Gaussian 09 will correctly make these choices by default. Maybe Gabedit put that in for you. 5 SCF Initial Guess 4. 00000000 -0. 7 Molecular Sciences Software Group W. Simple Input File --SCF geometry optimization A simple example of an NWChem input file is an SCF geometry optimization of the nitrogen molecule, using a Dunning cc-pvdz basis set. The spin-orbit DFT module (SODFT) in the NWChem code allows for the variational treatment of the one-electron spin-orbit operator within the DFT framework. 01350000 H 0. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory P. fpu vfpv3-d16. 7:18:13 PM PST - Tue, Nov 6th 2012 Hi Edo There's 48G physical memory available on each node, and 12 processors are used on each node. NWChem has been developed by the Molecular Sciences Software group at the Department of Energy's EMSL. A number of theories are supported by NWChem, the most widely used are reviewed in the remainder of the paper. The Hartree-Fock equations are solved using a conjugate-gradient. Sample input files Water SCF calculation and geometry optimization in a 6-31g basis. 0 Molecular Sciences Software Group W. 0e-10 singlet rhf end tce ipccsd nroots 1 freeze atomic thresh 1. jp 2014/07/03 1. 計算科学技術特論B 大規模量子化学計算(1) 小林正人 (北海道大学理学研究院) [email protected] Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory P. * HF SCF energies: One can get consistent results from both programs by either specifying "basis cartesian" instead of "basis spherical" the NWChem input or specify 5D functions in the Gaussian03 input. Norm of the orbital gradient, default 1. 0e-10 tol2e 1. 5 And I have run SCF dynamics for thousands of timesteps without segfaulting or observing any substantial memory leaks. Use the 'cat' command to paste into the file as above. Multi Scale Command: MSCALE¶ The multiscale command causes CHARMM to run several independent but connected calculations using subsystems. diff -pruN. Only SCFTYP=RHF and UHF are implemented. 37724606 -0. subroutine cphf_solve3(rtdb, omega, lifetime, gamwidth) c c Written by J. Tensor Contraction Engine Module: CI, MBPT, and CC. 59626734 -0. 22 2002/12/01 21:37:34 sohirata Exp $ c c Main routine for many-electron theory calculations. 21, 2013 Programs: sander Description: EXTERN QM/MM enhancements and bug fixes Most importantly: For Orca: Fix bug with forces on MM atoms (update read format for Orca. The NWChem multiconfiguration SCF (MCSCF) module can currently perform complete active space SCF (CASSCF) calculations with at most 20 active orbitals and about 500 basis functions. 82461990 -1. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. However, Gaussian considers that there are 364 basis functions, whereas NWChem gives a value of 414. In general, the NWChem authors work with the authors of the other packages to make sure that the interface works. I appear to have hit the same issue on EPSRC Archer (compile module). 1 Molecular Sciences Software Group W. diff -Naur lammps-28Mar16/doc/Manual. Box 999, Richland, WA 99352 September 2006 worksponsored UnitedStates Government. On the electronic structures of gaseous transition metal halide complexes, FeX4− and MX3− (M = Mn, Fe, Co, Ni, X = Cl, Br), using photoelectron spectroscopy and density functional calculations. 1 Hartree-Fock (HF) There are a variety of ways to run a Hartree-Fock calculation in NWChem. 000000000 +0000 +++. Manlig, Erika; Wahlberg, Per. Dissociation of hydrogen fluoride in HF(H2O)7 Article in The Journal of Chemical Physics 120(10):4690-4695 · March 2004 with 53 Reads How we measure 'reads'. 80252415 C 1. 06014199 N -2. 0 Molecular Sciences Software Group W. This is undesirable in the case of shell model QM/MM because the core and shell point charges will correctly be very close to each other. There are other packages available such as NWChem or Gaussian for all-electron calculations. The NWChem multiconfiguration SCF (MCSCF) module can currently perform complete active space SCF (CASSCF) calculations with at most 20 active orbitals and about 500 basis functions. 2009-01-01. fpu vfpv3-d16. 00000000 -0. 555186 > Nb -0. number of iterations. This is a short help file on using the parallel electronic-structure code "NWChem" on systems at the Centre for Advanced Computing. Donald*,†,‡,§ †Department of Computer Science and ‡Department of Chemistry, Duke University, Durham, North Carolina 27708, United States. Gilbert d , Michael W ormit e. syntax unified. Note that by default NWChem does not include the interaction between the two point charges in the total energy. 上传的文档均为在互联网上收集的资料及本人原创,如有不小心侵犯你版权的,请来信告知,本人上马上处理。. 1 Introduction. arch armv7-a. 3 THRESH -- the convergence threshold of. NWChem runs faster with ARMCI-MPI than with the native ARMCI as of September 2012. The basis block defines which Gaussian basis sets are to be used with the HF calculation. This keyword is identical to THRESH in the SCF, and the CONVERGENCE gradient in the DFT. I've got plenty of posts on how to compile nwchem on this blog. NWCHEM Programmer’s Guide, Release 5. In general, the NWChem authors work with the authors of the other packages to make sure that the interface works. 0d-5 2eorb 2emet 13 attilesize 40 end task tce energy Example: h2o_dimer_ccsd_aug_cc_pvdz. In this case: Run the calculation on enough nodes to run fully disk resident,. The keyword specifies the the- end oretical description (e. A single point SCF energy calculation is performed and then restarted to perform the optimization (both could of course be performed in a single task). Older versions may work too, but have not been tested. The following will compute the SCF energy for formaldehyde with ECPs on the Carbon and Oxygen centers. 83250395 -1. eabi_attribute 21, 1. How to build NWCHEM. 0e-10 singlet rhf end tce ccsd end task tce energy Geometry specification Basis set specification In this line we define the CC approximation: in this case - CCSD approach SCF module provides reference, |Φ>, for the CCSD calculations Analytic gradients are not yet available for geometry optimization. It achieves this performance on EMSL's 2310-processor HP system, Chinook. eabi_attribute 24, 1. Blue Waters does not provide precompiled NWCHEM binaries. org for additional information. fpu vfpv3-d16. SPlinted Ligation Adapter Tagging (SPLAT), a novel library preparation method for whole genome bisulphite sequencing. •NWChem has more than 1 way to do the same calculation -The original MP2, CCSD, and CCSD(T) code in NWChem is more efficient than using the TCE (as of version 4. subroutine cphf_solve3(rtdb, omega, lifetime, gamwidth) c c Written by J. The implementation requires the definition of an effective core potential (ECP) and a matching spin-orbit potential (SO). memorty leak in cray global arrays / NWchem 6. You'll also need to paste one of the templates below (they work without changes) into an NWChem control file called en_scf. 2016/07/07. A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. NWCHEM uses conventional SCF by default and writes all integrals to disk. NWCHEM is distributed under the terms of the Educational Community License (ECL 2. syntax unified. Inmate First Name. pcgrad files) Fix problems with parallel Orca runs Enable single point trajectory post-processing Update dipole moment output to Debye For Gaussian: QM/MM with MP2 and. The following will compute the SCF energy for formaldehyde with ECPs on the Carbon and Oxygen centers. org for additional information. 443668 > Nb -1. subroutine cphf_solve3(rtdb, omega, lifetime, gamwidth) c c Written by J. The Tensor Contraction Engine (TCE) Module of NWChem implements a variety of approximations that converge at the exact solutions of Schrödinger equation. nw length of the diis cycle default value 40 conv. As the solvers in the two modules are di erent, the distinction. 782 becke88 nonlocal 0. secondary-structure motifs in the gas phase. NWChem has been developed by the Molecular Sciences Software group at the Department of Energy's EMSL. 87745746 -0. I've got plenty of posts on how to compile nwchem on this blog. 0e-10 end tce mkccsd thresh 1. 0e-10 singlet rhf end tce freeze atomic ccsd maxiter 100 tilesize 15 diis 5 thresh 1. 3ubuntu3/debian/changelog. org for additional information. jp 2018/07/05. Wiley Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory P. gov Wed Mar 9 16:24:57 2005 Received: from odyssey. Please note that for some systems use of this option may lead to convergence problems. 00000000 -0. Defining the wavefunction threshold You may modify the default threshold for the wavefunction. Vibrational frequencies. 計算科学技術特論 B 大規模量子化学計算(1) 小林正人 (北海道大学理学研究院) [email protected] eabi_attribute 23, 1. 542 perdew91 0. jp 2014/07/03 1. 87745746 -0. SCF, DFT calculations and geometry optimisation. py:module:: mscale =========================== Multi Scale Command: MSCALE =========================== The multiscale command causes CHARMM to run several. nw length of the diis cycle default value 40 conv. In general, the NWChem authors work with the authors of the other packages to make sure that the interface works. Hallen,†,§ Pablo Gainza,† and Bruce R. 7:18:13 PM PST - Tue, Nov 6th 2012 Hi Edo There's 48G physical memory available on each node, and 12 processors are used on each node. fpu vfpv3-d16. NWChem provides a set computational chemistry tools that can handle cc-pvdz SCF geometry optimization" geometry n 0 0 0 n 0 0 1. From [email protected] It is planned to extend it to handle 1000+ basis functions. subroutine cphf_solve3(rtdb, omega, lifetime, gamwidth) c c Written by J. Multiconfiguration SCF. 0e-7 end task tce energy As in the EOMCCSD input we can request any number of roots. Weinhold Główna część prezentacji. 6 THRESH-- the convergence threshold of Davidson iteration This keyword specifies the convergence threshold of Davidson's iterative algorithm to solve a matrix eigenvalue problem. SCF, DFT calculations and geometry optimisation. START p2ta_eomccsd PERMANENT_DIR /dtemp/kowalski MEMORY stack 1200 mb heap 100 mb global 1500 mb noverify GEOMETRY units angstrom SYMMETRY d2h H -12. Enabling and scaling biomolecular simulations of 100 million atoms on petascale machines with a multicore-optimized Message-driven runtime. NWChem has been developed by the Molecular Sciences Software group at the Department of Energy's EMSL. On both servers the module for NWChem must be loaded "prior" to run a job with the command: module load nwchem The above command will load the "default" version of NWChem. As the solvers in the two modules are di erent, the distinction. It is really strange that, for a medium calculation that could run with only one node, fails using two or more nodes. gov while specific bugs should be send to [email protected] 21: Author: Andreas Goetz Date: Oct. This is undesirable in the case of shell model QM/MM because the core and shell point charges will correctly be very close to each other. 45255919 -1. eabi_attribute 20, 1. Older versions may work too, but have not been tested. I managed to get the job to run slightly further before dying by nursing the memory options, but it seems to fail eventually. eabi_attribute 27, 3. This is -useful when you are using the mol keyword in conjunction with -another fix that is adding rigid bodies on-the-fly, such as fix deposit or fix pour. START p2ta_eomccsd PERMANENT_DIR /dtemp/kowalski MEMORY stack 1200 mb heap 100 mb global 1500 mb noverify GEOMETRY units angstrom SYMMETRY d2h H -12. html lammps-15Apr16/doc/Manual. Students also will become familiar with different software packages, including MOLDEN for general model building, Gaussian, Firefly, and NWChem for quantum chemical calculations, and BOSS for liquid simulations. 218 slater 0. Is there a reason why the energies are different? Does NWChem do something different in calculating the SCF and/or MP2 compared to Gaussian? How can I run the NWChem calculations to get consistent results with Gaussian?. 0e-10 tol2e 1. It is planned to extend it to handle 1000+ basis functions. High Performance Computing Systems and Applications: 23rd International Symposium, HPCS 2009, Kingston, Ontario, Canada, June 14-17, 2009, Revised. arch armv7-a. Natural population, natural bond orbital, and natural localized molecular orbital an- alysis of SCF, MCSCF, CI, and Mdller-Plesset wavefunctions or density functional treatments (main subroutine: NBO); 2.