[molpro-user] Molpro Help
Brandon Buncher
brandon.buncher.12 at gmail.com
Mon Jul 15 18:08:56 BST 2013
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130715/eb69f188/attachment.html>
More information about the Molpro-user
mailing list