[molpro-user] Molpro Help
Peter Reinhardt
reinh at lct.jussieu.fr
Tue Jul 16 09:23:17 BST 2013
Dear Brandon,
Write, as Kirk said,
rr=r1(i)
geom={i1;i2,i1,rr;i3,i2,r2,i1,theta}
inside of each of your loops. R1(i,j,k,l) does not make sense.
Yours,
Peter
Brandon Buncher 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> 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>
>> 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
>>
>
>
>
> --
> Brandon Buncher
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
--
v v v v v v v v v v v v v v v v v v v v v
> Peter Reinhardt | Maître de Conférences <
> Lab. Chimie Théorique | (HDR) <
> Université P et M Curie | tour 12-13, 4e étage <
> 4 place Jussieu, case 137 | Tél.: +33(0)1 44 27 9657 <
> F -- 75252 Paris, France | Fax.: 4117 <
> email: Peter.Reinhardt at upmc.fr <
> Web: http://www.lct.jussieu.fr/pagesperso/reinh <
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