<div dir="ltr"><div>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></div><div>****,I3<br></div><div>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></div><div>I1;<br></div><div>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></div>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 clear="all"><div><div><br>-- <br>Brandon Buncher
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