sci_converter

System that allows several convertions between file formats used by scientific programs, like gaussian and dirac

One mol.mol file must be generated from a gaussian output: 1. gaussian generates a .log file 2. cris_utility toolset generates a xyz file 3. this system generates a set of dirac input files

Project goals: 1. Turn the cris_utility into a library 2. Reuse the cris_utility functionality 3. From a .log file (gaussian output) add the possibility of generating the set of files that will be the dirac input

Para automatizar a preparação de inputs para o dirac, evitando erros. Preparar uma série de cálculos similares

//from a given molecule.mol and an scf.inp files: DIRAC Cl-cisfluorenaceno

C 3 0 A 6. 20 6 0.000000000 -0.537410378 0.000000000 6 1.194777000 0.182558622 0.000000000 6 1.193446000 1.594228622 0.000000000 6 0.000000000 2.309403622 0.000000000 6 -1.193446000 1.594228622 0.000000000 6 -1.194777000 0.182558622 0.000000000 6 -2.615319000 2.114452622 0.000000000 6 -3.436959000 0.843308622 0.000000000 6 -2.588310000 -0.279855378 0.000000000 6 2.615319000 2.114452622 0.000000000 6 3.436959000 0.843308622 0.000000000 6 2.588310000 -0.279855378 0.000000000 6 -3.129721000 -1.565215378 0.000000000 6 -4.514235000 -1.724265378 0.000000000 6 -5.337133000 -0.598692378 0.000000000 6 -4.816695000 0.695278622 0.000000000 6 4.816695000 0.695278622 0.000000000 6 5.337133000 -0.598692378 0.000000000 6 4.514235000 -1.724265378 0.000000000 6 3.129721000 -1.565215378 0.000000000 LARGE BASIS cc-pVDZ 1. 12 1 2.491910000 -2.442009378 0.000000000 1 4.956258000 -2.712286378 0.000000000 1 5.482349000 1.549957622 0.000000000 1 2.825239000 2.733595622 -0.879807000 1 -2.825239000 2.733595622 -0.879807000 1 -5.482349000 1.549957622 0.000000000 1 -4.956258000 -2.712286378 0.000000000 1 -2.491910000 -2.442009378 0.000000000 1 0.000000000 3.395309622 0.000000000 1 0.000000000 -1.622078378 0.000000000 1 -2.825239000 2.733595622 0.879807000 1 2.825239000 2.733595622 0.879807000 LARGE BASIS cc-pVDZ 17. 2 17 7.084884000 -0.816284378 0.000000000 17 -7.084884000 -0.816284378 0.000000000 LARGE BASIS cc-pVDZ FINISH //explanation: //firts column: name or atomic number, the other 3 columns: x,y,z coordinates

//scf.inp: **DIRAC .WAVE FUNCTION .PROPERTIES #.INPTEST **HAMILTONIAN .LEVY-LEBLOND #.URKBAL **INTEGRALS *READIN .UNCONTRACT *TWOINT .SCREEN 1.0D-17 **WAVE FUNCTION .SCF *SCF .EVCCNV 1.0D-6 .ATOMST C_COEF 2 1..2 1.0 3..5 0.33 H_COEF 1 1 0.5 N_COEF 2 1..2 1.0 3..5 0.50 O_COEF 2 1..2 1.0 3..5 0.67 *END OF //

ALL THE OUTPUTS: J files: They are 3: j_dia: j_para: j_total: