<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><DIV>Dear sir or madam,</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I am trying to use df_lmp2 to optimize a molecule containing H, C, P, and Au.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>The initial geometry is from Gaussian DFT calculations (B3LYP, LANL2DZ for gold and 6-31+G(d) for everything else).</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I would like to redo the optimization using df_lmp2 at the same basis set and effective core potential, but so far I have been unable to do this. What is the correct input file format?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I attach a shortened input file below with the last lines of the output file containing the error message.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Best regards,</DIV><DIV>Paul Ha-Yeon Cheong</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>K. N. Houk Group</DIV><DIV>University of California, Los Angeles</DIV><DIV>________________________________________________</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><B>Input file is:</B></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>***, DF_LMP2 optimization in Cartesian coords</DIV><DIV>memory,100,m</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>gthresh,energy=1.d-9</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>geomtyp=xyz</DIV><DIV>geometry={angstrom,</DIV><DIV>6</DIV><DIV>Gaussian B3LYP/6-31+G* + LANL2DZ optimized coordinates</DIV><DIV>C 4.534309 -1.428111 1.056502</DIV><DIV>H 4.158319 -1.215555 2.067578</DIV><DIV>Au -1.386263 -0.129930 -0.090745</DIV><DIV>P -3.682804 0.081596 0.511538</DIV><DIV>H -4.256321 1.366492 0.458649</DIV><DIV>H -4.617657 -0.642154 -0.253050</DIV><DIV>H -4.062962 -0.308891 1.810154</DIV><DIV>}</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>cartesian</DIV><DIV>basis={</DIV><DIV>!ecp,au,LANL2DZ;</DIV><DIV>!spd,au,LANL2DZ;</DIV><DIV>H=6-31+G*;</DIV><DIV>C=6-31+G*;</DIV><DIV>P=6-31+G*;</DIV><DIV>}</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>hf</DIV><DIV>DF-LMP2</DIV><DIV>{frequencies,sym=auto}</DIV><DIV>put,xyz,input-geometry.xyz</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>optg</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>basis=6-31+G*</DIV><DIV>DF-LMP2</DIV><DIV>{frequencies,sym=auto}</DIV><DIV>put,xyz,input-geometry.xyz</DIV><DIV>---</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><B>Output file end is:</B></DIV><DIV>...</DIV><DIV> Illegal basis input: H=6-31+G*</DIV><DIV> ? Error</DIV><DIV> ? Input error</DIV><DIV> ? The problem occurs in bascop1</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> GA ERROR fehler on processor 0 </DIV><DIV>tmp = /u/home3/hcheong/pdir//u/home3/swheele/molpro/lib/molprop_2006_1_i4_p4_tcgmsg.exe.p</DIV><DIV> Creating: host=n18.bwc.ats.ucla.edu, user=hcheong,</DIV><DIV> file=/u/home3/swheele/molpro/lib/molprop_2006_1_i4_p4_tcgmsg.exe, port=33199</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV></BODY></HTML>