Search found 29 matches

by jwk
Sat Jun 25, 2022 5:31 pm
Forum: Other
Topic: MOPAC v 22.0.3
Replies: 1
Views: 22

MOPAC v 22.0.3

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...
by jwk
Tue May 17, 2022 6:51 am
Forum: User Manager
Topic: Guest account under external authenication?
Replies: 1
Views: 169

Guest account under external authenication?

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...
by jwk
Wed May 04, 2022 6:43 pm
Forum: Template Manager (Pro)
Topic: How to simplify a template
Replies: 2
Views: 211

Re: How to simplify a template

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...
by jwk
Tue May 03, 2022 8:33 pm
Forum: Template Manager (Pro)
Topic: How to simplify a template
Replies: 2
Views: 211

How to simplify a template

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...
by jwk
Fri Apr 08, 2022 11:28 pm
Forum: Choose Engine
Topic: orca 5 and nbo error
Replies: 2
Views: 614

Re: orca 5 and nbo error

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...
by jwk
Fri Apr 08, 2022 6:49 am
Forum: Choose Engine
Topic: orca 5 and nbo error
Replies: 2
Views: 614

orca 5 and nbo error

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...
by jwk
Thu Nov 18, 2021 7:20 pm
Forum: Feature Requests
Topic: Please set specular off
Replies: 0
Views: 5811

Please set specular off

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.
by jwk
Sat Nov 13, 2021 6:19 pm
Forum: Job Manager
Topic: Failed MOPAC job is "complete"
Replies: 1
Views: 5625

Failed MOPAC job is "complete"

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...
by jwk
Thu Sep 02, 2021 9:20 pm
Forum: WebMO 19
Topic: Mulliken charges in Gaussian Opt output not parsed
Replies: 5
Views: 20301

Re: Mulliken charges in Gaussian Opt output not parsed

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).
by jwk
Thu Sep 02, 2021 9:17 pm
Forum: WebMO 20
Topic: Partial atomic charges g16
Replies: 9
Views: 14928

Re: Partial atomic charges g16

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