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
PCM failure - TOO MANY VERTICES IN TESSERA
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- 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
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- sample.out
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