PCM failure - TOO MANY VERTICES IN TESSERA

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
thomasmalcomson
Posts: 2
Joined: 04 Sep 2020, 09:43
First name(s): Thomas
Last name(s): Malcomson
Affiliation: Lancaster University
Country: United Kingdom

PCM failure - TOO MANY VERTICES IN TESSERA

Post by thomasmalcomson » 22 Sep 2020, 10:16

I have been having issues running QR-DFT calculations using PCM in Dalton2018 for some moderately sized complexes:

The input is currently:
**DALTON INPUT
.DIRECT
.RUN WAVE FUNCTIONS
.RUN RESPONSE
*PCM
.SOLVNT
WATER
.NEQRSP
*PCMCAV
**INTEGRAL
.NOSUP
.DIPLEN
**WAVE FUNCTIONS
.DFT
CAMB3LYP
*ORBITALS
.NOSUPSYM
.CMOMAX
1000
*OPTIMIZATION
.MAX MACRO ITERATIONS
50
.MAX MICRO ITERATIONS
50
**RESPONSE
.MAXRM
3000
*QUADRATIC
.TWO-PHOTON
.ROOTS
30
*END OF INPUT

For a complex of 56 atoms.
I have increased -MXSP- to 500 in the Dalton build, which solved the initial "too many spheres" error
However, for a number of the complexes I am now presented with:

TOO MANY VERTICES IN TESSERA: BYE BYE...

Can anyone suggest a cause of this error, and hopefully recommend a fix for this?
I have attached a sample output for one of the complexes in case that is of any assistance
Attachments
sample.out
(40.75 KiB) Downloaded 1 time

Post Reply

Who is online

Users browsing this forum: No registered users and 9 guests