http://sobereva.com/wfnbbs/viewtopic.php?id=1473 Sun, 21 Jul 2024 13:34:02 +0000 FluxBB http://sobereva.com/wfnbbs/viewtopic.php?pid=4415#p4415 I updated Multiwfn today, now this function can use the file only containing atomic coordinate such as .xyz as input file.

]]> Sun, 21 Jul 2024 13:34:02 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4415#p4415 http://sobereva.com/wfnbbs/viewtopic.php?pid=4413#p4413 Will a function for outputting a .wfn file with promolecular wavefunction be added someday so that only xyz and "atomwfn" can be used to generate this file, and not a .wfn file with real wavefunction, calculated in the same basis as the atoms in "atomwfn"?

]]> Sat, 20 Jul 2024 22:23:16 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4413#p4413