[molpro-user] Analytical gradients for DF-MULTI (DF-CASSCF) again
Toshimasa Ishida
ishida at fukui.kyoto-u.ac.jp
Wed Oct 17 04:16:54 BST 2012
Dear all,
I have trouble with analytical gradients for DF-MULTI (DF-CASSCF) again
although Dr. Werner Gyorffy showed the nice solution for the H2O system before.
(Thank you very much, Werner!)
This time, I used a larger system, and I got a normal result with a conventional basis set.
On the other hand, when I tried to calculate the same with density-fitting, the final lines were
-----------------------------------------------------------------------------------
1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
RSPT2 Gradient info restored from record 5200.1
Number of core orbitals: 69 ( 69 )
Number of active orbitals: 2 ( 2 )
Number of external orbitals: 247 ( 247 )
Records on file 6
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE
1 6000 4096. 5048776. df 0 0 0 0
READM: RECORD= 6000.6 EXTENSION= 0 OFFSET= 4996280. ADDRESS= 5000376. LEN= 52489 IMPLEMENTATION=df
CURRENT WRITTEN FILE LENGTH: 5000369.TRYING TO READ UP TO ADDRESS: 5052865.
? Error
? Trying to read beyond end of file
? The problem occurs in readm
-----------------------------------------------------------------------------------
although the rs2 energy (= MCSCF energy ) was normally obtained.
(The input file and the difference from the non-DF input are shown below)
Thank you very much for your comments/suggestions in advance.
Best regards,
Toshimasa Ishida
*******************
The input is
-----------------------------------------------------------------------------------
memory,1600,m
file,2,2x2.wfu,new;
punch,2x2.pun
status,2,clear;
angstrom
geomtyp=xyz
geometry={
45
Data generated by TSH program
C 0.0347939857 0.0219449914 0.0552879737
C 0.0682919693 -0.0223429907 1.5880452542
C 1.5218992828 0.0066869981 2.0798780216
C 2.3679938845 1.1141854756 1.4368183265
C 1.9890480652 1.6991762025 0.2503968830
C 0.7049996672 1.3066593850 -0.4566787826
C 3.5825013126 1.3999113423 2.1717609768
C 4.3938419343 2.5120098178 2.1789359766
C 5.5782553733 2.6471507543 2.9793885964
C 6.2601540567 3.8711361764 2.9224106271
C 7.4350935023 4.1853950288 3.6303322934
C 8.2085781350 5.3521994839 3.6764672724
C 8.0633572074 6.6018408939 3.0326705713
C 9.0485687435 7.5822894348 3.3107134441
C 9.0966977197 8.8636208317 2.7905326860
C 2.7867326871 2.7616196983 -0.4691367787
C 6.0347161614 1.4875112976 3.8334611976
C 6.9162917476 6.8846857623 2.0934580158
N 10.0535402674 9.7641814047 3.0812955504
H 1.9964620625 -0.9668245456 1.8772271177
H 1.5388192782 0.1316739381 3.1701135071
H 8.3415580767 9.2199906637 2.0990700120
H 9.8412473669 7.2956465678 3.9989321202
H 9.0767497313 5.2809655127 4.3273209617
H 7.8315123175 3.3941744045 4.2611209930
H 5.8227692580 4.6171798277 2.2714409317
H 4.1272860601 3.3779154094 1.5854922556
H 3.8520421896 0.6041977142 2.8660006500
H 0.9098875717 1.2246104224 -1.5330012787
H 0.0044389960 2.1553569872 -0.3633648270
H 0.5637217328 -0.8538975970 -0.3452758373
H -0.9936785321 -0.0317199859 -0.3185248498
H -0.4317357972 -0.9220265640 1.9638510748
H -0.4786837773 0.8398586053 1.9950800639
H 2.5068438226 2.8010346798 -1.5257982801
H 2.5920947824 3.7609292293 -0.0526179741
H 3.8653931824 2.5847587858 -0.4107188076
H 6.2177380754 0.6006737182 3.2164574847
H 6.9485857319 1.6945952019 4.3882379340
H 5.2631835251 1.2197034276 4.5651488538
H 6.9353947357 7.8932892872 1.6807502118
H 5.9570961986 6.7612158192 2.6089377719
H 6.9292257384 6.1865500869 1.2486664119
H 10.0470732746 10.6881539695 2.6773167379
H 10.8111719108 9.5466825086 3.7139642519
}
basis={
default,6-31G(d)
set,fit ! defines a basis set called fit
default,vdz/jkfit
}
{cfit,basis=fit} ! defines the DF basis set for all calculations
{df-hf;
wf,sym=1,charge=1,spin=0}
{df-multi;maxiter,40;
occ,71;closed,69;
thresh,pspace=10.0;
wf,sym=1,charge=1;state,2;
}
{df-rs2; ! invokes the rs2 programs
occ,71;closed,69;core,69;
noexc; ! considers only the reference space
state,1,2} ! for the ground state
force
---
The difference from the non-DF input, which lead to a normal result, is
(diff output)
----------------------------------------------------------------------
59c59,64
< basis=6-31G
---
> basis={
> default,6-31G(d)
> set,fit ! defines a basis set called fit
> default,vdz/jkfit
> }
> {cfit,basis=fit} ! defines the DF basis set for all calculations
61c66
< {hf;
---
> {df-hf;
64c69
< {multi;maxiter,40;
---
> {df-multi;maxiter,40;
70c75
< {rs2; ! invokes the rs2 programs
---
> {df-rs2; ! invokes the rs2 programs
--------------------------------------------------------------------------------------
----------------------------------------
Toshimasa ISHIDA
ishida at fukui.kyoto-u.ac.jp
Program-Specific Associate Professor
Fukui Institute for Fundamental Chemistry, Kyoto Univ.
34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan Phone, Fax:
+81-75-711-7838
TEL,FAX: 075-711-7838
----- Original Message -----
> From: Werner Gyorffy <gyorffy at theochem.uni-stuttgart.de>
> To: molpro-user at molpro.net
> Date: 2012-10-04 22:42:54
> Subject: Re: [molpro-user] Analytical gradients for DF-MULTI (DF-CASSCF)
>
> Dear Toshimasa,
>
> State-averaged MCSCF/CASSCF and CASPT2 analytical gradients using the DF
> approximation are available through the RS2 gradient program. For
> MCSCF/CASSCF gradient, one must use the NOEXC directive in the rs2 card.
> For input examples, see the df_casscf_opt and df_caspt2_opt tests in the
> Molpro/testjobs directory. Your input then would be something like this:
>
> ::::::::::::::
> memory,2,m
>
> punch,h2o.pun
>
> gthresh,energy=1.d-7
> geometry={
> O; !define z-matrix
> H1,O,r;
> H2,O,r,H1,a
> }
>
> r =1.0 ang
> a = 100.0
>
> basis={
> default,6-31G(d)
> set,fit ! defines a basis set called fit
> default,vqz/jkfit
> }
> {cfit,basis=fit} ! defines the DF basis set for all calculations
>
> df-hf; !do scf
>
> {df-multi;
> maxiter,40;
> occ,6;closed,4;
> thresh,pspace=10.0;
> wf,sym=1,charge=0;state,2;}
>
> {df-rs2; ! invokes the rs2 programs
> noexc; ! considers only the reference space
> state,1,1} ! for the ground state
>
> optg
> ::::::::::::::
>
> These programs are still under development. More flexible input options
> and a full documentation is coming soon.
>
> Regards,
>
> Werner.
>
> --
> Dr. Werner Gyrffy
>
> Institut fr Theoretische Chemie
> Universitt Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart
> Germany
>
> Email: gyorffy at theochem.uni-stuttgart.de
> Phone: +49 711 68569084
> Fax: +49 711 68564442
> WWW: http://www.theochem.uni-stuttgart.de/
>
> On 10/04/2012 04:09 AM, Toshimasa Ishida wrote:
> > Dear all:
> >
> > I tried calculating analytical gradients of DF-MULTI
> > because Recent Change B.0.12 in the manual describes
> > that the gradients are now available.
> >
> > Unfortunately, the attempt failed, and the last five lines of the output are as follows:
> >
> > --------------------------------------------------------------------
> > Geometry optimization using default procedure for command DF-MULTI
> >
> > Geometry written to block 1 of record 700
> > ? Error
> > ? Record not found
> > ? The problem occurs in readm
> > --------------------------------------------------------------------
> >
> > On the other hand, the following attempts were found to be successful:
> >
> > 1. DF-HF optimization with analytical gradients (just 'optg')
> > 2. DF-MULTI single point calculation (without 'optg')
> > 3. DF-MULTI optimization with numerical gradients ('optg,numerical')
> >
> > It seems the analytical gradients for DF-MULTI are not available yet.
> > Is that correct?
> >
> > The following is the input used for the failed attempt:
> >
> > --------------------------------------------------------------------
> > memory,800,m
> >
> > punch,h2o.pun
> >
> > gthresh,energy=1.d-7
> > geometry={
> > O; !define z-matrix
> > H1,O,r;
> > H2,O,r,H1,a
> > }
> >
> > r =1.0 ang
> > a = 100.0
> >
> > basis=6-31G(d)
> >
> > df-hf,df_basis=vqz; !do scf
> >
> > {df-multi,df_basis=vqz;
> > maxiter,40;
> > occ,6;closed,4;
> > thresh,pspace=10.0;
> > wf,sym=1,charge=0;state,2;
> > cpmcscf,grad,state=1.1
> > }
> >
> > optg
> > --------------------------------------------------------------------
> >
> > Thank you very much for your comments and suggestions in advance.
> >
> > Best regards,
> >
> > Toshimasa Ishida
> > -------------------------------------------
> > Toshimasa ISHIDA
> > ishida at fukui.kyoto-u.ac.jp
> > Program-Specific Associate Professor
> > Fukui Institute for Fundamental Chemistry, Kyoto Univ.
> > 34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan Phone, Fax:
> > +81-75-711-7838
> > _______________________________________________
> > Molpro-user mailing list
> > Molpro-user at molpro.net
> > http://www.molpro.net/mailman/listinfo/molpro-user
> >
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