Parsed data

This is a list of all the data parsed by the current official release of cclib (version 1.0). For the same list for the development version, see development parsed data.

Description of parsed data
Click the attribute name in the table below for the specifications for a particular attribute. All arrays are Numpy arrays of type 'd' (if containing floats) or 'i' (if containing integers).

Details of current implementation
N/A = not applicable, N/P = applicable, but not possible, T/D = to do

{| border="1" cellspacing="0" cellpadding="5" text-align="center" align="center" !         !! width="80px" | ADF     !! width="80px" | GAMESS !! width="80px" | GAMESS-UK !! width="80px" | Gaussian !! width="80px" | Jaguar    !! width="80px" | Molpro !! width="80px" | ORCA ! aonames ||   N/A    ||    &radic;       ||   &radic;       ||    &radic;     ||   &radic;      ||      &radic;  || &radic; ! aooverlaps ||    N/A   ||    &radic;      ||    &radic;      ||  &radic;       ||     &radic;    ||   &radic;  || &radic; ! atomcoords ||  &radic;     ||   &radic;        ||    &radic;      ||   &radic;   ||    &radic;  ||       &radic; || &radic; ! atombasis ||  T/D    ||    &radic;     ||   &radic;     ||   &radic;      ||    &radic;     ||         &radic; || T/D ! atommasses ||  &radic;     ||   T/D  ||     T/D    ||      &radic;      ||   T/D       ||     T/D      ||      T/D ! atomnos ||   &radic;    ||    &radic;       ||    &radic;      ||   &radic;      ||  &radic;       ||      &radic; || &radic; ! ccenergies ||     N/A        ||    &radic;  ||    T/D   || &radic; ||     N/A    ||    T/D || T/D ! charge || &radic;    ||    &radic;       ||    &radic;      ||   &radic;      ||  &radic;       ||     &radic; || &radic; ! coreelectrons ||    &radic;     ||     &radic;        ||        T/D         ||       &radic;   ||     T/D   ||  T/D || T/D ! etenergies ||   &radic;    ||    &radic;    ||   N/A      ||   &radic;      ||   &radic;     ||  T/D  ||  T/D ! etoscs ||   &radic;    ||     &radic;       ||    N/A     ||   &radic;      ||   &radic;  || T/D ||  T/D ! etrotats ||   &radic;    ||     T/D(?)       ||     N/A     ||   &radic;      ||    T/D     || T/D ||  T/D ! etsecs ||   &radic;    ||     &radic;   ||    N/A     ||   &radic;      ||    &radic;    || T/D  || T/D ! etsyms ||   &radic;    ||     &radic;    ||   N/A      ||    &radic;     ||    &radic;    || T/D(?) || T/D ! fonames ||   &radic;   ||   N/A   ||   N/A   ||   N/A   ||   N/A  ||  N/A || N/A ! fooverlaps ||  &radic;   ||   N/A ||   N/A   ||   N/A   ||   N/A  ||  N/A || N/A ! fragnames ||  &radic;   ||   N/A ||   N/A   ||   N/A   ||   N/A  ||  N/A || N/A ! frags ||  &radic;   ||   N/A ||   N/A   ||   N/A   ||   N/A  ||  N/A  || N/A ! gbasis ||   N/A    ||    &radic;      ||    &radic;    ||    &radic;     ||   N/P      ||  &radic;  || T/D ! geotargets ||   &radic;    ||    &radic;       ||   &radic;       ||    &radic;     ||    &radic;     ||  T/D(?) || &radic; ! geovalues ||   &radic;    ||     &radic;      ||     &radic;     ||   &radic;      ||  &radic; ||  T/D(?) || &radic; ! grads || N/A  ||   N/A ||   N/A   || &radic; ||   N/A  ||  N/A || N/A ! hessian || T/D || T/D || T/D || T/D ||  T/D      ||    &radic;     || T/D ! homos ||   &radic;    ||      &radic;     ||     &radic;     ||    &radic;     ||     &radic;    ||  &radic; || &radic; ! mocoeffs ||   &radic;    ||    &radic;       ||    &radic;      ||   &radic;      ||    &radic;    ||       &radic;  || &radic; ! moenergies ||   &radic;    ||     &radic;      ||    &radic;      ||   &radic;      ||    &radic;    ||    &radic;  || &radic; ! mosyms ||   &radic;    ||    &radic;      ||    &radic;      ||    &radic;     ||   &radic;      ||  T/D(?) || T/D ! mpenergies   || N/A     || &radic; ||  &radic;  || &radic; || &radic;  || &radic;  || T/D ! mult || &radic;    ||    &radic;       ||    &radic;      ||   &radic;      ||  &radic;       ||     &radic;   || &radic; ! natom ||    &radic;   ||     &radic;     ||     &radic;     ||     &radic;    ||    &radic;     ||    &radic;  || &radic; ! nbasis ||   &radic;    ||     &radic;      ||     &radic;     ||     &radic;    ||   &radic;      ||    &radic;   || &radic; ! nmo ||   &radic;    ||    &radic;       ||     &radic;     ||   &radic;      ||    &radic;     ||  &radic;(?) || &radic; ! scfenergies ||   &radic;    ||     &radic;      ||    &radic;      ||    &radic;     ||  &radic;      || &radic; || T/D ! scftargets ||   &radic;    ||     &radic;      ||   &radic;       ||    &radic;     ||   &radic;      ||    &radic;   || T/D ! scfvalues ||    &radic;   ||     &radic;      ||   &radic;       ||   &radic;      ||    &radic;     ||  T/D(?) || T/D ! temperature ||   &radic;   ||     T/D      ||   T/D       ||   T/D      ||    T/D     ||  T/D || T/D ! vibdisps ||   &radic;       ||     &radic;      ||     &radic;        ||      &radic;        ||      &radic;   || T/D(?) || T/D ! vibfreqs ||   &radic;    ||     &radic;      ||   &radic;       ||   &radic;      ||   &radic;  ||      &radic;     || &radic; ! vibirs ||   &radic;    ||     &radic;      ||    &radic;      ||    &radic;     ||   &radic;      ||    &radic;     || &radic;(?) ! vibramans ||   T/D    ||     &radic; (PC GAMESS)   ||     &radic;     ||    &radic;     ||     N/A    ||  T/D(?)  || T/D ! vibsyms ||   N/A    ||    N/A       ||    N/A      ||  &radic;     ||    &radic;     ||    &radic;     || T/D !         !! width="80px" | ADF     !! width="80px" | GAMESS !! width="80px" | GAMESS-UK !! width="80px" | Gaussian !! width="80px" | Jaguar    !! width="80px" | Molpro !! width="80px" | ORCA }
 * +Current implementation of parsers