For general instructions visit http://SYSMOIC.chem.unisa.it/MANUAL For direct download visit http://SYSMOIC.chem.unisa.it/DISTRIB -------------------------------------------------------------------------------- News about the evolution of the SYSMOIC package are given in the comments here below, which collects, in reversed time order, changes made starting from June 25 2019, according to the following format: -----------+-------------------------------------------------------------------- gg/mm/aaaa | comments ... -----------+-------------------------------------------------------------------- 05/04/2024 | Version SYSMOIC-2023.2 | In FIELD program: i) the misleading keyword DENFOR has been | substituted with DIAL, which stands for Divergence of the | Isotropically Averaged Lorentz Force Density; | ii) the possibility to generate cube files has been added. | A new version of program TIPOMO has been uploaded. -----------+-------------------------------------------------------------------- 06/10/2023 | Version SYSMOIC-2023.1 | Calculations for open-shell systems can be performed by using | the mo430cmpx. | The libxc library has been adopted to perform DFT calculations | by means of the mo400gl program. | A new suite of python programs (PYRSP_CCSD_EXCI, PYRSP_TDCCSD, | and PY2SY) has been implemented to perform CCSD calculations of | linear response proper densities. -----------+-------------------------------------------------------------------- 30/12/2021 | Version SYSMOIC-3.2 | For the calculation of the current density induced by strong | magnetic field, a new mo400cmpx has been written to perform | finite field calculations using complex algebra. | The IC programs have been updated in order to calculate the | current density in presence of a strong magnetic field. | FLUSSO and BOCUST have been updated with a new -CA option for | adding more centers to the atomic list. The purpose is to extend | the definition of integration planes well over that provided | by the nuclear coordinates. For every new pair determined by the | -d and -D options, a cross section plane is placed in the | middle point and perpendicular to the connection line as usual. -----------+-------------------------------------------------------------------- 04/10/2021 | Version SYSMOIC-3.1 | Major revisions were made for the calculation of frequency | dependent current densities induced by a time dependent magnetic | field and time derivative of a time dependent electric field. | TD2PT does the goal converting in machine precision the results of | a Gaussian TD calculation in a series of perturbed coefficients | specifically defined for the purpose. Then, IC programs can be | used to obtain several new dynamic density properties such as | optical rotation power density and electric dipole polarizability | density in various formalisms, which can be visualized and | integrated to obtain the related molecular properties. -----------+-------------------------------------------------------------------- 13/02/2021 | Version SYSMOIC-2.1 | Major revisions were made, which include the new INTJXL program, | to integrate the current density and related properties using | the Becke's algorithm, and a largely updated TD2PT program for | generating perturbed molecular orbitals from TD-HF/DFT | calculations adopting basis sets containing high angular momentum | gaussian functions (up to m, currently). -----------+-------------------------------------------------------------------- 18/01/2021 | Version SYSMOIC-1.3 | SYSMOIC stand-alone executables have been obtained using the intel | ifort compiler for all platforms. This should solve many problems | due to different operating systems and versions. | STAGRA can now be used also for the CSGT, BS and BCP variants of | the CTOCD method. -----------+-------------------------------------------------------------------- 07/01/2021 | Version SYSMOIC-1.2 | A new platform-independent distribution has been implemented; | executables have been tested on Windows 7 and 10 using shell | scripts written by MOMO and run within a Cygwin terminal; | on Linux systems the GLIBC 2.23 should be installed at least. | Mac executables have been obtained with GNU Fortran (GCC) 10.2.0, | however a security problem appears every time each programs is | executed, which has not yet been corrected. | Moreover: | 1) some hidden bugs have been corrected; | 2) the manual has been updated. -----------+-------------------------------------------------------------------- 23/12/2020 | Version SYSMOIC-1.1 has been released. | Minor revisions with respect to previous version are: | 1) maximum basis set function type is now nx+ny+nz=10, i.e., | (s,p,d,f,g,h,i,j,k,l,m) gaussian type functions are available; | 2) mo***xl program memory request is now estimated by MOMO, | which provides script shell files for routes 1 and 2 with | -memr #MEMREA and -memi #MEMINT options set accordingly. -----------+-------------------------------------------------------------------- 18/11/2020 | SYSMOIC has been published on J.Chem.Inf.Mod. and made freely | available as standalone executables for Mac, Linux and Windows | systems. The current package versione has been set to SYSMOIC-1.0. -----------+-------------------------------------------------------------------- -----------+-------------------------------------------------------------------- -----------+-------------------------------------------------------------------- 07/09/2020 | Covid-19 era, phase II. | MOLGRA has been updated to calculate the critical points of the | isotropic force density field. New color codes and symbols have | been implemented to represent the critical points of both the | charge density and the isotropic force density. | Some new utils have been added to plot color sidebars and to | write 3D grids of points. -----------+-------------------------------------------------------------------- 20/05/2020 | Covid-19 era, phase II. | Further update of the TD2PT program to read transition moments | directly from the gaussian fchk file. The program checks | hypervirial relations for each transition moment between the | length and velocity formalisms. Then it computes TRK and gauge | origin independence sum rules, static polarizabilities and | optical activity tensors for the formalisms: R,R - P,R - | P,P - R,L - P,L. -----------+-------------------------------------------------------------------- 20/04/2020 | Covid-19 era, waiting for phase I. | All programs of the extra-large suite (*xl.f) in the SOURCE folder | have been updated to use dynamic memory allocation at run-time. | The default setting permits calculations as large as the size of | a benzene/pcSseg-2 calculation. If the default memory size setting | is not enough a warning is issued; then each program can be | run again requesting a different amount of memory by means of | the command line options -MEMR #R and -MEMI #I, where #R, #I are | numbers of real*8 and integer*4 words, respectively, which must | be .GE. the amount printed in the warning message. | A couple of new methods for the calculation of the molecular | electron density and the diamagnetic current density vector, | assuming the sum of Thomas-Fermi individual atomic electron | densities, have been added to the jaguaro module. -----------+-------------------------------------------------------------------- 25/03/2020 | Covid-19 era. | A number of programs of the old suite have | been updated and added to the extra-large set. These are: | mo450xl for the 2-electron integrals transformation AO-->MO; | mo690xl for the CHF calculation of electric dipole polarizability | and first-hyperpolarizability. | mo900xl for RPA (TDA and STA) calculation of transition energies, | S and T amplitudes to singlet and triplet excited states; | mo910xl for the calculation of dynamic electric and magnetic | properties, plus a new option getC1 #omega to obtain | first order perturbed coefficients for R,P,L operators | for any frequency omega of the external radiation; these | are written on fort files 22, 23 and 28 respectively in | SYSMOIC style. | The TD2PT program has been updated to get transition energies and | amplitudes from gaussian (G09 and G16) TDHF and TDDFT calculations. | These are written on fort.30 in SYSMOIC style. | The module JAGUARO can now read dynamic coefficients to | calculate current density tensors induced by time-dependent | magnetic field and electric field time derivative. | The INTJ program has been updated to compute the paramagnetic | component of the dynamic magnetizability and the mixed length- | velocity dynamic polarizability. | The FLUSSO program can now produce current and polarizability | density vector maps for any orientation of B(w) and dE(w)/dt. | The MOMO program has been updated to produce bash and csh | shell scripts to perform CHF and RPA calculations. -----------+-------------------------------------------------------------------- 13/02/2020 | Programs INTJ, SUPERISO, and FLUSSO_I have been updated to use the | procedures for the calculation of the vorticity of the current | density tensor. -----------+-------------------------------------------------------------------- 04/02/2020 | Procedures for the calculation of the vorticity tensor, and vector | for any direction of the magnetic field, have been added to | jaguaro. Then, functions for the calculation of several scalars, | such as trace, determinant, anisotropy of many kind, and third | moments have been added for both the current density and vorticity | tensors. | A bug in mo600xl causing vanishing expectation values has been | corrected (mannaggia). | New features have been added to MOLGRA, MOMO and SUPERISO programs, | which permit a better superposition of the produced graphs. -----------+-------------------------------------------------------------------- 14/12/2019 | A very large calculation has been attempted by Ben Joseph, | a student working with Prof Berger in Salzburg, revealing a bug | hidden within the MO230xl code (who knows haw many others are | there) which has been corrected. | The CSGT has been implemented within jaguaro, which allows also | atomic size adjustments using atomic radii or BCP as described | by Becke JCP.88.2547-2553. -----------+-------------------------------------------------------------------- 13/11/2019 | Some bugs concerning the installation of SYSMOIC on different | platforms have been corrected. | A new option to change SHALFA, i.e., the exponent for the shift | function toward the nearest nucleus, has been added to the INTJ | program. -----------+-------------------------------------------------------------------- 24/09/2019 | A new capability has been added to the MOMO program for the | calculation of the Ring Bond Orders (RBO). | A new program RECK has been added to the JAM folder. It computes | grids of electron densities on the surface of points generated | by the MOMO program. -----------+-------------------------------------------------------------------- 01/09/2019 | As a look to the future, a new function has been added to the | jaguaro module for the calculation of one of the second-order | correction terms to the electron density due to an external and | uniform magnetic field of strength B, i.e., the 11-term which is | obtained from the first-order MOs. At the moment only the Common | Origin and CTOCD-DZ1 methods have been implemented. | For the calculation of this quantity, new options are available | in SUPERISO and MOLGRA. -----------+-------------------------------------------------------------------- 23/08/2019 | Another major revision has been uploaded with the latest changes | concerning the "name of the game", which now reads SYSMOIC, and | with all initial modifications which should make the package | suitable to be distributed. Of course, the task has not been | completed yet and other upgrades are aspected to occur soon. -----------+-------------------------------------------------------------------- 09/08/2019 | This day a major release has been uploaded. The latest_SYSMOIC now | include the possibility for FLUSSO_I to read pre-calculated grids | of current density and to treat them as those calculated | in direct way. These grids of current density can be generated | by the latest mo807xl, mo808xl and from the Australian group | with their code for open shell systems. This means that current | strengths or bond current susceptibilities can now be computed | even for a single occ-vir transition (the contribution, of course). | One second major improvement concerns the installation and | maintenance of the package. One single command now does | everything, without worry about shell script variables etc.. | For the installation and maintenance read the README.txt file | in the main SYSMOIC folder. -----------+-------------------------------------------------------------------- 06/08/2019 | The old fashion mo807 and mo808 programs have been resumed and | corrected to run along the extra-large route, i.e., the two | new source files mo807xl.f and mo808xl.f have been created. | Meanwhile some old bugs have been removed. mo808xl now takes | a new input format to select occ->vir transitions. | Both programs produce a fort.50 file with the 3D current density | grid which can be used with FLUSSO_I. | SUPERISO MO now plots virtual orbitals. -----------+-------------------------------------------------------------------- 30/07/2019 | According to the request by Raphael Berger for calculating | rotational+translational moments, many things have been changed. | Now the main link to be used to download is "SYSMOIC_Package", | which contains also jam. In particular, MOMO has been corrected | to consider all atom in the periodic table and to prepare | SYSMOIC script for the pure OLYP functional, so ERI's are no longer | required; FLUSSO_I has been corrected to read field grids produced | by MO807xl and MO808xl by using the Piccardo way; SUPERISO now | plot +/- surface using different color (red/blue). The SYSMOIC | program MO808xl has been added to calculate the spectral | decomposition of the current density; it prints transition matrix | elements for rotational and translational transition. -----------+-------------------------------------------------------------------- 30/06/2019 | MODULE GRASTA: SUBROUTINE Fai_GS now search for points of the | stagnation graph using those of the pseudo-SG as starting points | and setting DUE_D=.false.. In this way points of the stagnation | graph located between planes perpendicular to B might be found. -----------+--------------------------------------------------------------------