Only PCM CH2CL2 fails

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abbott_cn
Posts: 2
Joined: 04 May 2014, 06:56
First name(s): Abbott
Last name(s): WANG
Affiliation: State Key Lab of Theoretical and Computational Chemistry
Country: China

Only PCM CH2CL2 fails

Post by abbott_cn » 13 Jun 2018, 06:48

Dear all,
When I included PCM in my calculation,
at the moment, only solvent CH2CL2 report error.
And all other solvents run well.



I got the following error message:
@ Reason: TOO MANY VERTICES IN TESSERA: BYE BYE...

I have modified pcmdef.h file as suggested by http://wiki.ctcc.no/doku.php?id=public:howto:dalton_pcm.

[root@node1 include]# diff pcmdef.h pcmdef.h.old
4,5c4,5
< PARAMETER (MXSP = 2000, MXTS = 25*MXSP, MXTSPT = 2*MXTS)
< PARAMETER (MXVER = 35000)
---
> PARAMETER (MXSP = 200, MXTS = 25*MXSP, MXTSPT = 2*MXTS)
> PARAMETER (MXVER = 25000)

by increasing MXSP to 2000, MXVER to 35000. Re-compile, but the same error message.

I have tested that if I replace the solvent name CH2CL2 with any one of these solvents C2H4CL2, CH3OH, THF, DMSO, CH3CN,
the calculation runs without any warning or error message.

I have attached the .dal, .mol, and .log files, though .dal and .mol are inlcuded in the .log file.
Attachments
Os-gr-opt-g16-small-BS.mol
(1.96 KiB) Downloaded 2 times
dalton.dal
(252 Bytes) Downloaded 5 times
dalton.out
(33.84 KiB) Downloaded 5 times

abbott_cn
Posts: 2
Joined: 04 May 2014, 06:56
First name(s): Abbott
Last name(s): WANG
Affiliation: State Key Lab of Theoretical and Computational Chemistry
Country: China

Re: Only PCM CH2CL2 fails

Post by abbott_cn » 14 Jun 2018, 13:16

Update,
the same .dal file, but another .mol file, yes another molecule,
there's no error.

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