RM1 in Hyperchem 8

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Warning: there was a bug in the first implementation of RM1 in Hyperchem 8. In recent versions, this may have been corrected. Nevertheless, if you want to check if RM1 is running correctly in your installation of Hyperchem 8, simply optimize the structure of hydrogen fluoride. The correct value of the interatomic distance should be 0.917Å and its heat of formation should be -67.79 kcal.mol-1. If these values appear any different, such as 0.912Å and -134.19kcal.mol-1, please, contact Hyperchem support for the bug fix.

In case you are an experienced user and you want to carry out the bug fix yourself, you must first agree with the  disclaimer and conditions below. Then, do the following very carefully:

  1. Find the folder C:Hyper80Runfiles.
    C:Hyper80 is the default installation folder. If you installed Hyperchem in a different folder, please find it now.
  2. In this folder, you will find the files rm1.abp, rm1_1.abp, rm1_2.abp, and rm1_3.abp. These files contain the RM1 parameters.
  3. Rename the existing rm1.abp to rm1.abp_old, rm1_1.abp to rm1_1.abp_old; rm1_2.abp to rm1_2.abp_old; and rm1_3.abp to rm1_3.abp_old; and leave them there.
  4. Download RM1_Hyper80.zip, which contains the files rm1.abp_rm1, rm1_1.abp_rm1, rm1_2.abp_rm1, and rm1_3.abp_rm1, and extract these three files to the directory found in the step 2 above. These files should contain the RM1 parameters.
  5. Rename rm1.abp_rm1 to rm1.abp; rm1_1.abp_rm1 to rm1_1.abp; rm1_2.abp_rm1 to rm1_2.abp; and rm1_3.abp_rm1 to rm1_3.abp.
  6. Now, check that you indeed have RM1 running in Hyperchem: draw the molecule of hydrogen fluoride, HF; choose RM1 in the dropdown menu Setup/Semiempirical; and optimize its geometry. If the optimized HF bond length is 0.917 angstroms and the heat of formation -67.79 kcal.mol-1, then RM1 has been correctly installed.

Warning: if you are using RM1 in HyperChem, please make sure that your molecular system contains only atoms of H, C, N, O, P, S, F, CL, Br and I. These are the only ones which have, so far, parameters in RM1. However, these are enough for modeling most molecular systems of importance to organic chemistry, biochemistry and pharmaceutical research.

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