Now you're talking. Sure, who needs cube files? Won-Kyu, I'll certainly study this code. Anyone on this list want to volunteer to convert this Fortran to Java?
What file formats out there that Jmol can read have the MO data that would feed into this? We'll need to adapt the file readers a bit to capture this. Not a major problem, just something to do. Current file capability includes: CIF mmCIF CML CSF CTFile GAMESS Gaussian (output) HIN Jaguar MM1GP MOL MOLPRO MOPOUT MOPAC output file NWCHEM PDB QOUT SHELX SMOL XYZ XYZ+vib XYZ-FAH Won Kyu Park wrote: >Wonderful :) > >then how about to add a PSI88(viewmol or molden etc.) like feature - >generate on-the-fly molecular orbital surfaces ? > >These software can read some MO infos from gaussianXX/gamess/etc. and >generate molecular orbital surfaces > >Molden or viewmol read gaussianXX ouput log files(or *.fchk) and parse >basis set infos and molecular orbital coefficients to make MOs. > >I have some fortran program to make a cube like as the cubegen program >but it read gaussianXX logfile instead of *.fchk. and I make some small >awk/sh script to extract basis set infos and MO coefficients. > >http://chem.skku.ac.kr/~wkpark/chem/gmo (awk/sh script) >http://chem.skku.ac.kr/~wkpark/chem/mocube.f (fortran source code to generate >cube) > (some utility routines are ommited. use PSI88's fast algorithm.) > >above awk/sh script extract following simple format and >mocube.f read it to generate a cube. This format is similar to PSI88 input >but it has additional basis-set infos. > >(from gaussian03 output with '#HF/3-21g gfinput Iop(5/33=1) pop=full' keywords) >----------------8X------8X------------------------- > O 0.000000 0.000000 0.114698 > H 0.000000 0.753989 -0.458790 > H 0.000000 -0.753989 -0.458790 > > Standard basis: 3-21G (6D, 7F) > > O 0 # basis-set info from the gaussian log file >S 3 > 0.3220370000D+03 0.5923939339D-01 > 0.4843080000D+02 0.3514999608D+00 > 0.1042060000D+02 0.7076579210D+00 >SP 2 > 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 > 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 >SP 1 > 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 > **** > H 0 >S 2 > 0.5447178000D+01 0.1562849787D+00 > 0.8245472400D+00 0.9046908767D+00 >S 1 > 0.1831915800D+00 0.1000000000D+01 > **** > H 0 >S 2 > 0.5447178000D+01 0.1562849787D+00 > 0.8245472400D+00 0.9046908767D+00 >S 1 > 0.1831915800D+00 0.1000000000D+01 > **** > > 0.983230 0.096000 0.000000 0.000000 -0.003520 -0.038330 0.000000 > 0.000000 > 0.006780 0.002570 0.007060 0.002570 0.007060 -0.228970 0.217380 > 0.000000 > 0.000000 -0.084950 0.703710 0.000000 0.000000 -0.093230 0.119480 > 0.017940 > 0.119480 0.017940 0.000000 0.000000 0.000000 0.399840 0.000000 > 0.000000 > 0.000000 0.366750 0.000000 0.236400 0.178980 -0.236400 -0.178980 > -0.088120 > 0.081590 0.000000 0.000000 0.444180 0.403950 0.000000 0.000000 > 0.510760 > -0.129530 -0.101080 -0.129530 -0.101080 0.000000 0.000000 0.520760 > 0.000000 > 0.000000 0.000000 0.632600 0.000000 0.000000 0.000000 0.000000 > 0.000000 > 0.000000 -0.110140 0.034620 0.000000 0.000000 -0.204330 1.062460 > 0.000000 > 0.000000 -0.458600 -0.044940 -0.870750 -0.044940 -0.870750 0.000000 > 0.000000 > 0.000000 -0.300200 0.000000 0.000000 0.000000 -0.777870 0.000000 > 0.031560 > 1.193010 -0.031560 -1.193010 0.000000 0.000000 0.000000 -0.182880 > 0.000000 > 0.000000 0.000000 -0.488700 0.000000 0.971120 -0.661020 -0.971120 > 0.661020 > 0.070380 -0.095840 0.000000 0.000000 0.268530 -0.149010 0.000000 > 0.000000 > 0.322890 0.992790 -0.473940 0.992790 -0.473940 0.000000 0.000000 > 1.029540 > 0.000000 0.000000 0.000000 -0.964860 0.000000 0.000000 0.000000 > 0.000000 > 0.000000 0.000000 0.044250 -0.126570 0.000000 0.000000 -1.012290 > -0.186720 > 0.000000 0.000000 1.150590 0.249800 0.100420 0.249800 0.100420 > 0.000000 > 0.000000 0.000000 -1.068090 0.000000 0.000000 0.000000 1.406690 > 0.000000 > -0.133280 -0.524110 0.133280 0.524110 0.084200 -1.645260 0.000000 > 0.000000 > 0.154490 2.013580 0.000000 0.000000 -0.492240 -0.284290 -0.368870 > -0.284290 > -0.368870 > >and additional info here... (homo lumo etc..) >----------------------------- > >Regards, > >Won-Kyu Park > > >_______________________________________________ >Jmol-developers mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-developers > > _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
