I appreciate if someone could help me in this matter.
Please, list or send me a reference comparing the accuracy and cpu-cost of methods and basis sets depending on
1- Number of atoms
2- either studying GS or ES
3- used implicit or explicit solvent model
4- inclusion of H-bonds
Best regards,
Muhammad
Mr. Muhammad,
First of all, you are comparing apples with oranges, such comparison between CPU cost and accuracy is totally invalid and doesn't exist.
CPU cost or type doesn't affect the accuracy of any calculation at all, small random errors that are due to computation fall within the 10-5-10-6 Hartree from CPU to another. CPU cost increases based on its performance (number of cores, clocking frequency, cash memory ... etc). Also have in mind that the highest price is not necessarily the best for you, for example if you are building a single socket workstation, buying an expensive four-way Xeon CPU (E5-4xxx) would be a big waste of money compared to Xeon E5-1xxx. Another more important aspect is your goal and the type of calculation that you want to carry out, for instance, if it is a new method for which there is no parallelization or your calculation method doesnt scale well then a segmented CPU with low frequency (which are the most expensive CPU's by the way) shouldn't be your choice.
I hope my answer helps
Thank you all.
It seems i have to do literature review on compounds similar to mine and see what methods and basis sets were used.
- Badges
- Science topic