[molpro-user] Molpro Help
Peterson, Kirk
kipeters at wsu.edu
Mon Jul 15 18:15:53 BST 2013
Brandon,
Try the following (gets rid of R1(i,j,k,l), saves you an integral evaluation per bond length, and simplifies your tables):
****,I3
memory,50,M
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] angstrom
R2=3.2446 angstrom
Theta=180.0
geometry={
I1;
I2,I1,R1(i);
I3,I2,R2,I1,Theta
}
DO i=1,#R1
basis=vtz
hf
ehf(i)=energy
ccsd(t)
eccsdpt(i)=energy
casscf
ecas(i)=energy
mrci
emrci(i)=energy
ENDDO
table,ehf,eccsdpt,ecas,emrci
head,scf,ccsd(t),casscf,mrci
title,Results for I3 3_2446 $basis,basis=$basis
---
On Jul 15, 2013, at 7:08 PM, Brandon Buncher <brandon.buncher.12 at gmail.com<mailto:brandon.buncher.12 at gmail.com>> wrote:
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
****,I3
memory,50,M
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
geometry={
I1;
I2,I1,R1(i,j,k,l);
I3,I2,R2,I1,Theta
}
do i=1,#R1
basis=vtz
hf
e(i)=energy
method(i)=program
ccsd(t)
e(i)=energy
method(i)=program
ENDDO
table,method,e
title,Results for I3 3_2446 $basis,basis=$basis
do i=1,#R1
hf
casscf
e(i)=energy
method(i)=program
mrci
e(i)=energy
method(i)=program
ENDDO
table,method,e
title,Results for I3 3_2446 $basis,basis=$basis
---
On Mon, Jul 15, 2013 at 1:02 PM, Brandon Buncher <brandon.buncher.12 at gmail.com<mailto:brandon.buncher.12 at gmail.com>> wrote:
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<mailto: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<mailto: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<mailto:Molpro-user at molpro.net>
> http://www.molpro.net/mailman/listinfo/molpro-user
--
Brandon Buncher
--
Brandon Buncher
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