Preint Utility fails to converge calculations with Ammonium Chloride monomer as well as dimer.

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Amol Patil

Sep 24, 2015, 4:04:20 AM9/24/15
to XMVB User Mailing List, Fuming Ying, fmying
Dear sir,

I have been trying a calculation on NH4Cl molecule in order to compare it with my ionic liquid analogue Ethylammonium Nitrate. While calculations for all the other molecules converge well the program fails to converge in particular case of Ammonium Chloride. I have been trying monomers as well as dimers. With rest of the other molecules it absolutely goes fine. Is it because of Maximum Iterations limit of Preint utility. In both t6he cases it goes upto 100 iterations and fails. Are there any arguements for Preint relating to Maximum number of iterations?

I am using geometries optimized at M06L/6-31++G** level while for the calculations with preint I am using HF/6-31G** level.

With reference to this please find my input and output files attached with this mail.

Thanking you in advance for your kind help.

Yours truly,

Amol Baliram Patil


Sep 24, 2015, 9:37:15 PM9/24/15
to Amol Patil, xmvb-user, fmying
Dear Amol,
So far PREINT is not quite powful. The convergence is not very efficient and supported basis sets are limited.
We have a module linked to GAMESS which may ONLY provide you the integrals from GAMESS-US.
If you are interested, I will send you the object file so that you may get integrals with this.

Best regards,

Fuming Ying, Engineer
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry
Xiamen University
Tel: 86-592-2187396
Mob: (86)15260202135

Amol Patil

Sep 25, 2015, 5:10:13 AM9/25/15
to XMVB User Mailing List,,
Dear sir,

I would like to get the object file of the module version. I request you to kindly forward me the same.

Thank you for your timely reply.

Yours truly,
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