[molpro-user] Molpro Help
Brandon Buncher
brandon.buncher.12 at gmail.com
Mon Jul 15 18:02:14 BST 2013
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!
http://www.molpro.net/pipermail/molpro-user/2012-August/004997.html
On Mon, Jul 15, 2013 at 12:36 PM, Peterson, Kirk <kipeters at wsu.edu> wrote:
> Brandon,
>
> 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?
>
> best,
>
> -Kirk
>
>
> On Jul 15, 2013, at 5:35 PM, Brandon Buncher <brandon.buncher.12 at gmail.com>
> wrote:
>
> > 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!
> >
> > INPUT:
> > ****,I3
> > memory,20,M
> > set,seward_mem=3000000
> > 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
> > i=1
> > j=1
> > k=1
> > l=1
> > geometry={
> > I1;
> > I2,I1,R1(i,j,k,l);
> > I3,I2,R2,I1,Theta
> > }
> > basis=vtz
> > do i=1,#R1
> > hf
> > e(i)=energy
> > method(i)=program
> > ENDDO
> > table,method,e
> > title,Results for I3 3_2446 $basis,basis=$basis
> >
> > do j=1,#R1
> > hf
> > ccsd(t)
> > e(j)=energy
> > method(j)=program
> > ENDDO
> > table,method,e
> > title,Results for I3 3_2446 $basis,basis=$basis
> >
> > do k=1,#R1
> > hf
> > casscf
> > e(k)=energy
> > method(k)=program
> > ENDDO
> > table,method,e
> > title,Results for I3 3_2446 $basis,basis=$basis
> >
> > do l=1,#R1
> > hf
> > mrci
> > e(l)=energy
> > method(l)=program
> > ENDDO
> > table,method,e
> > title,Results for I3 3_2446 $basis,basis=$basis
> > ---
> >
> >
> >
> > OUTPUT:
> > Variables initialized (766), CPU time= 0.00 sec
> > Commands initialized (545), CPU time= 0.01 sec, 513 directives.
> > Default parameters read. Elapsed time= 0.08 sec
> >
> > Checking input...
> > Passed
> > 1
> > *** PROGRAM SYSTEM MOLPRO ***
> > Copyright, University College Cardiff
> Consultants Limited, 2008
> >
> > Version 2012.1 linked 5 Sep 2012
> 15:26:37
> >
> >
> >
> **********************************************************************************************************************************
> > LABEL * I3
> > Linux-2.6.18-308.16.1.el5/molecular07.cluster(x86_64) 64 bit mpp
> version DATE: 10-Jul-13 TIME: 16:41:43
> >
> **********************************************************************************************************************************
> >
> > SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
> >
> **********************************************************************************************************************************
> > SETTING SEWARD_MEM = 0.30000000D+07
> > SETTING R1(1) = 1.30000000 ANG
> > SETTING R1(2) = 1.40000000 ANG
> > SETTING R1(3) = 1.50000000 ANG
> > SETTING R1(4) = 1.60000000 ANG
> > SETTING R1(5) = 1.70000000 ANG
> > SETTING R1(6) = 1.80000000 ANG
> > SETTING R1(7) = 1.90000000 ANG
> > SETTING R1(8) = 2.00000000 ANG
> > SETTING R1(9) = 2.10000000 ANG
> > SETTING R1(10) = 2.20000000 ANG
> > SETTING R1(11) = 2.30000000 ANG
> > SETTING R1(12) = 2.40000000 ANG
> > SETTING R1(13) = 2.50000000 ANG
> > SETTING R1(14) = 2.60000000 ANG
> > SETTING R1(15) = 2.70000000 ANG
> > SETTING R1(16) = 2.80000000 ANG
> > SETTING R1(17) = 2.90000000 ANG
> > SETTING R1(18) = 3.00000000 ANG
> > SETTING R1(19) = 3.10000000 ANG
> > SETTING R1(20) = 3.20000000 ANG
> > SETTING R1(21) = 3.30000000 ANG
> > SETTING R1(22) = 3.40000000 ANG
> > SETTING R1(23) = 3.50000000 ANG
> > SETTING R2 = 3.24460000 ANG
> > SETTING THETA = 180.00000000
> > SETTING I = 1.00000000
> > SETTING J = 1.00000000
> > SETTING K = 1.00000000
> > SETTING L = 1.00000000
> >
> > Variable memory set to 20000000 words, buffer space 230000 words
> >
> > SETTING BASIS = VTZ
> >
> > DO I = 1.00000000
> >
> >
> > Recomputing integrals since basis changed
> >
> >
> > --
> > Brandon Buncher
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
>
>
--
Brandon Buncher
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