<div dir="ltr"><div>I changed the input file to the following and still received the same error as before. Also, as confirmation, would this create two tables: one with the HF and CCSDT results, and then one with the CASSCF and MRCI results? Or am I setting up the tables incorrectly. Thank you<br>
<br></div>****,I3<br><div>memory,50,M<br>R1=[1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 2.9 3.0 3.1 3.2 3.3 3.4 3.5] ang, R2=3.2446 ang,Theta=180.0<br>i=1<br>geometry={<br></div><div>I1;<br></div><div>
I2,I1,R1(i,j,k,l);<br>I3,I2,R2,I1,Theta<br>}<br>do i=1,#R1<br>basis=vtz<br>hf<br>e(i)=energy<br>method(i)=program<br>ccsd(t)<br>e(i)=energy<br>method(i)=program<br>ENDDO<br>table,method,e<br>title,Results for I3 3_2446 $basis,basis=$basis<br>
<br>do i=1,#R1<br>hf<br>casscf<br>e(i)=energy<br>method(i)=program<br>mrci<br>e(i)=energy<br>method(i)=program<br>ENDDO<br>table,method,e<br>title,Results for I3 3_2446 $basis,basis=$basis<br>---<br><br></div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Mon, Jul 15, 2013 at 1:02 PM, Brandon Buncher <span dir="ltr"><<a href="mailto:brandon.buncher.12@gmail.com" target="_blank">brandon.buncher.12@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">I used the SEWARD_MEM variable because my runs were terminating in errors, and after doing some research, I found out that I should use it, and it worked (URL below). I will try a run with and without it to see if it will change anything. With regards to the R1(I,J,K,L), I wasn't sure if having multiple variables named e(i) or method(i) would be a problem for the tables. I will try changing what you have suggested and let you know what happens. Thank you!<div>
<br></div><div><a href="http://www.molpro.net/pipermail/molpro-user/2012-August/004997.html" target="_blank">http://www.molpro.net/pipermail/molpro-user/2012-August/004997.html</a><br></div><div><br></div></div><div class="gmail_extra">
<div><div class="h5"><br>
<br><div class="gmail_quote">On Mon, Jul 15, 2013 at 12:36 PM, Peterson, Kirk <span dir="ltr"><<a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Brandon,<br>
<br>
two things I see right off: The amount of memory you give on the main memory card, 20mw, is pretty small. I would go with at least 50mw to start. Also, why do you need the seward_mem variable? I personally have never used this. The main problem though is that Molpro's arrays are never larger than one-dimensional. Thus in your z-matrix, R1(i,j,k,l) makes no sense. Why do you need different do loop counters when the arrays are all the same size, i.e., #R1 ? I would also suggest to combine loops 1 and 2 and combine loops 3 and 4 since in the first case you have to do the HF before the CCSD(T) anyway and in loop 4 presumably you should be doing a casscf before the mrci?<br>
<br>
best,<br>
<br>
-Kirk<br>
<div><div><br>
<br>
On Jul 15, 2013, at 5:35 PM, Brandon Buncher <<a href="mailto:brandon.buncher.12@gmail.com" target="_blank">brandon.buncher.12@gmail.com</a>> wrote:<br>
<br>
> Hi! I've been trying to perform a variety of energy calculations on several different bond lengths of a molecule, beginning with HF and moving through CCSD(T), CASSCF, and MRCI. However, whenever I try to do this, the calculation becomes stuck on "recomputing integrals since basis changed" right after setting all variables. Is there a way to get around this? I have tried changing the number of bond length options and removing calculation types, but they all become stuck here. The input and output files are below. Thanks so much!<br>
><br>
> INPUT:<br>
> ****,I3<br>
> memory,20,M<br>
> set,seward_mem=3000000<br>
> R1=[1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 2.9 3.0 3.1 3.2 3.3 3.4 3.5] ang, R2=3.2446 ang,Theta=180.0<br>
> i=1<br>
> j=1<br>
> k=1<br>
> l=1<br>
> geometry={<br>
> I1;<br>
> I2,I1,R1(i,j,k,l);<br>
> I3,I2,R2,I1,Theta<br>
> }<br>
> basis=vtz<br>
> do i=1,#R1<br>
> hf<br>
> e(i)=energy<br>
> method(i)=program<br>
> ENDDO<br>
> table,method,e<br>
> title,Results for I3 3_2446 $basis,basis=$basis<br>
><br>
> do j=1,#R1<br>
> hf<br>
> ccsd(t)<br>
> e(j)=energy<br>
> method(j)=program<br>
> ENDDO<br>
> table,method,e<br>
> title,Results for I3 3_2446 $basis,basis=$basis<br>
><br>
> do k=1,#R1<br>
> hf<br>
> casscf<br>
> e(k)=energy<br>
> method(k)=program<br>
> ENDDO<br>
> table,method,e<br>
> title,Results for I3 3_2446 $basis,basis=$basis<br>
><br>
> do l=1,#R1<br>
> hf<br>
> mrci<br>
> e(l)=energy<br>
> method(l)=program<br>
> ENDDO<br>
> table,method,e<br>
> title,Results for I3 3_2446 $basis,basis=$basis<br>
> ---<br>
><br>
><br>
><br>
> OUTPUT:<br>
> Variables initialized (766), CPU time= 0.00 sec<br>
> Commands initialized (545), CPU time= 0.01 sec, 513 directives.<br>
> Default parameters read. Elapsed time= 0.08 sec<br>
><br>
> Checking input...<br>
> Passed<br>
> 1<br>
> *** PROGRAM SYSTEM MOLPRO ***<br>
> Copyright, University College Cardiff Consultants Limited, 2008<br>
><br>
> Version 2012.1 linked 5 Sep 2012 15:26:37<br>
><br>
><br>
> **********************************************************************************************************************************<br>
> LABEL * I3<br>
> Linux-2.6.18-308.16.1.el5/molecular07.cluster(x86_64) 64 bit mpp version DATE: 10-Jul-13 TIME: 16:41:43<br>
> **********************************************************************************************************************************<br>
><br>
> SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0<br>
> **********************************************************************************************************************************<br>
> SETTING SEWARD_MEM = 0.30000000D+07<br>
> SETTING R1(1) = 1.30000000 ANG<br>
> SETTING R1(2) = 1.40000000 ANG<br>
> SETTING R1(3) = 1.50000000 ANG<br>
> SETTING R1(4) = 1.60000000 ANG<br>
> SETTING R1(5) = 1.70000000 ANG<br>
> SETTING R1(6) = 1.80000000 ANG<br>
> SETTING R1(7) = 1.90000000 ANG<br>
> SETTING R1(8) = 2.00000000 ANG<br>
> SETTING R1(9) = 2.10000000 ANG<br>
> SETTING R1(10) = 2.20000000 ANG<br>
> SETTING R1(11) = 2.30000000 ANG<br>
> SETTING R1(12) = 2.40000000 ANG<br>
> SETTING R1(13) = 2.50000000 ANG<br>
> SETTING R1(14) = 2.60000000 ANG<br>
> SETTING R1(15) = 2.70000000 ANG<br>
> SETTING R1(16) = 2.80000000 ANG<br>
> SETTING R1(17) = 2.90000000 ANG<br>
> SETTING R1(18) = 3.00000000 ANG<br>
> SETTING R1(19) = 3.10000000 ANG<br>
> SETTING R1(20) = 3.20000000 ANG<br>
> SETTING R1(21) = 3.30000000 ANG<br>
> SETTING R1(22) = 3.40000000 ANG<br>
> SETTING R1(23) = 3.50000000 ANG<br>
> SETTING R2 = 3.24460000 ANG<br>
> SETTING THETA = 180.00000000<br>
> SETTING I = 1.00000000<br>
> SETTING J = 1.00000000<br>
> SETTING K = 1.00000000<br>
> SETTING L = 1.00000000<br>
><br>
> Variable memory set to 20000000 words, buffer space 230000 words<br>
><br>
> SETTING BASIS = VTZ<br>
><br>
> DO I = 1.00000000<br>
><br>
><br>
> Recomputing integrals since basis changed<br>
><br>
><br>
> --<br>
> Brandon Buncher<br>
</div></div>> _______________________________________________<br>
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<br>
</blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br>Brandon Buncher
</font></span></div>
</blockquote></div><br><br clear="all"><br>-- <br>Brandon Buncher
</div>