WebMO Support Forum

The new version of MOPAC, v22.0.3, does not require a license. MOPAC2016 is no longer supported, according to the website http://openmopac.net . Here is my recent experience - YRMV. The new version is easy to install; however, correct parsing of output.out files by WebMO v19 requires two minor edits...

I wish to (briefly) allow an off-campus colleague to visit and use our WebMO website (google uaf webmo). However, although the guest can log on and begin creating a job, the server box in the subsequent window shows only "server.domain.edu", and there the guest is stuck. It does not help if the gues...

Thanks, JR. That works. In the copy of Molecular Energy, which I call "Easy Molecular Energy", everything after "$basisSet[%END%]" , except $solvent, is deleted, which make the Advanced Tab much smaller. However, for gen chem students I decided to simplify by just using Molecular Energy template, an...

I wish to create simplified Gaussian templates for use by gen chem students. In a recent attempt with Template Editor (v 19 e), I Save As the Molecular Energy template to another name, but then the Variables table is grayed out. If I delete terms on the Template page, the user gets only an error mes...

Thanks, JR, On our systems, those lines now read as follows. Note the use of "i4". "i8" does not work. $ENV{'NBOEXE'} = "/usr/local/nbo7/bin/nbo7.i4.exe"; #update as appropriate if using NBO $ENV{'GENEXE'} = "/usr/local/nbo7/bin/gennbo.i4.exe"; #update as appropriate if using NBO These are changed i...

Hi, On the Demo server, when I choose ORCA engine and specify a Natural Bond Orbitals calculation, ORCA calculates the MO's but gives the following error at the NBO section of the output file: Now starting NBO.... NBRECVM: error reading from socket: Connection reset by peer Stopping NBO...------- BT...

Please turn off the shine, or specular spots, on atoms in WebMO. These spots make it difficult to read the index number or symbol. At least add another entry in the Display tab under Preferences to turn on/off specular spots.

A common error in submitting jobs through WebMO is to assign singlet multiplicity to an odd-electron species. Gaussian, ORCA and Gamess tag this as an error, and it is duly reported as a "failed" job in the WebMO Job Manager. With these types of jobs, MOPAC also stops immediately with the message *S...

Per suggestion by Polik 9-2-2021 in the WebMO 20 section, edit parse_gaussian.cgi line 770, to change "density" to "[Dd]ensity" (no quotes).

Thanks, Will. This also works in WebMO 19. On line 770 of parse_gaussian.cgi the same change is made.