[molpro-user] some question about munual

Tue Sep 25 04:24:29 BST 2012

Hi colleagues:

          Recently,I run casscf loop on CoO.Everything is ok when r is less than 4.5 A. However,the convergence problem come when r is larger than 4.5.
           Then I find a sentence in the manual " difficulties can occur if two electronic states in the same symmetry are almost or exactly degenerate, since then the program can switch from one state to the other. This might happen near avoided crossings or near an asymptote. Problems of this sort can be avoided by optimizing the energy average of the particular states".
          What mean the particular states,how can I figure them out?can you show me an example command  of "optimizing the energy average of the particular states "
          additional sentence "In such cases the LQUANT option can be used to specify which states are desired.
          LQUANT,lam(1),lam(2),,,,,lam(nstate);
         About this sentence I want to know that if  the actual lam(i) is not what I set,wil the mistake occur?Does the sentence automatically calculate the   LQUANT I set after actual lam(i).Or I have to exactly know what the lam(i) correspond to , and this sentence is just a approval sentence?  

         My input is listed as follows:
***,Coo
memory,384,m;
!file,2,Coo-single_point-test.wfu
gprint,orbital,civector;

basis
spdfgh,o,av5z;c;
include,coo_avtz.basis;
end

geometry={angstrom;
          co;
          o,co,1.629}

{rhf;wf,35,4,3;}

{multi;occ,12,4,4,1;closed,7,2,2,0;
wf,35,1,5;state,7;
wf,35,2,5;state,6;
wf,35,3,5;state,6;
wf,35,4,5;state,7;
wf,35,1,3;state,8;
wf,35,2,3;state,8;
wf,35,3,3;state,8;
wf,35,4,3;state,8;
wf,35,1,1;state,7;
wf,35,2,1;state,8;
wf,35,3,1;state,8;
wf,35,4,1;state,7;
ORBITAL,3100.2}

basis
spdfgh,o,av5z;c;
include,coo_avtz.basis;
end

geometry={angstrom;
          co;
          o,co,r(i)}

distances=[1.63,1.64,1.65,1.66,1.67,1.69,1.72,1.73,1.75,1.77,1.79,1.81,1.83,1.85,1.87,1.9,1.93,1.96,1.99,2.1,2.3,2.5,2.7,2.9,3.2,3.5,3.7,4,4.2,4.5,4.8,5.1,5.4,5.7,6,6.4,6.7,7,7.2,7.6,8,8.5,9]
i=0
do ir=1,#distances
i=i+1
r(i)=distances(ir)

basis
spdfgh,o,av5z;c;
include,Coo_v5z.basis;
end

{multi;occ,12,4,4,1;closed,7,2,2,0;
wf,35,1,5;state,7;
!wf,35,2,5;state,6;
!wf,35,3,5;state,6;
!wf,35,4,5;state,7;
!wf,35,1,3;state,8;
!wf,35,2,3;state,8;
!wf,35,3,3;state,8;
!wf,35,4,3;state,8;
!wf,35,1,1;state,7;
!wf,35,2,1;state,8;
!wf,35,3,1;state,8;
!wf,35,4,1;state,7;
START,3100.2+i-1;
ORBITAL,2600.2+i;
maxiter,20;
}

{multi;occ,12,4,4,1;closed,7,2,2,0;
wf,35,1,5;state,7;
wf,35,2,5;state,6;
wf,35,3,5;state,6;
wf,35,4,5;state,7;
wf,35,1,3;state,8;
wf,35,2,3;state,8;
wf,35,3,3;state,8;
wf,35,4,3;state,8;
wf,35,1,1;state,7;
wf,35,2,1;state,8;
wf,35,3,1;state,8;
wf,35,4,1;state,7;
maxiter,20;
START,3100.2+i-1;
ORBITAL,3100.2+i}

cas61a1(i)=energy(1);
cas62a1(i)=energy(2);
cas63a1(i)=energy(3);
cas64a1(i)=energy(4);
cas65a1(i)=energy(5);
cas66a1(i)=energy(6);
cas67a1(i)=energy(7);
cas68a1(i)=energy(8);
cas62b1(i)=energy(9);
cas63b1(i)=energy(10);
cas64b1(i)=energy(11);
cas65b1(i)=energy(12);
cas66b1(i)=energy(13);
cas61b2(i)=energy(14);
cas62b2(i)=energy(15);
cas63b2(i)=energy(16);
cas64b2(i)=energy(17);
cas65b2(i)=energy(18);
cas66b2(i)=energy(19);
cas61a2(i)=energy(20);
cas62a2(i)=energy(21);
cas63a2(i)=energy(22);
cas64a2(i)=energy(23);
cas65a2(i)=energy(24);
cas66a2(i)=energy(25);
cas67a2(i)=energy(26);
cas41a1(i)=energy(27);
cas42a1(i)=energy(28);
cas43a1(i)=energy(29);
cas44a1(i)=energy(30);
cas45a1(i)=energy(31);
cas46a1(i)=energy(32);
cas47a1(i)=energy(33);
cas48a1(i)=energy(34);
cas41b1(i)=energy(35);
cas42b1(i)=energy(36);
cas43b1(i)=energy(37);
cas44b1(i)=energy(38);
cas45b1(i)=energy(39);
cas46b1(i)=energy(40);
cas47b1(i)=energy(41);
cas48b1(i)=energy(42);
cas41b2(i)=energy(43);
cas42b2(i)=energy(44);
cas43b2(i)=energy(45);
cas44b2(i)=energy(46);
cas45b2(i)=energy(47);
cas46b2(i)=energy(48);
cas47b2(i)=energy(49);
cas48b2(i)=energy(50);
cas41a2(i)=energy(51);
cas42a2(i)=energy(52);
cas43a2(i)=energy(53);
cas44a2(i)=energy(54);
cas45a2(i)=energy(55);
cas46a2(i)=energy(56);
cas47a2(i)=energy(57);
cas48a2(i)=energy(58);
cas21a1(i)=energy(59);
cas22a1(i)=energy(60);
cas23a1(i)=energy(61);
cas24a1(i)=energy(62);
cas25a1(i)=energy(63);
cas26a1(i)=energy(64);
cas27a1(i)=energy(65);
cas21b1(i)=energy(66);
cas22b1(i)=energy(67);
cas23b1(i)=energy(68);
cas24b1(i)=energy(69);
cas25b1(i)=energy(70);
cas26b1(i)=energy(71);
cas27b1(i)=energy(72);
cas28b1(i)=energy(73);
cas21b2(i)=energy(74);
cas22b2(i)=energy(75);
cas23b2(i)=energy(76);
cas24b2(i)=energy(77);
cas25b2(i)=energy(78);
cas26b2(i)=energy(79);
cas27b2(i)=energy(80);
cas28b2(i)=energy(81);
cas21a2(i)=energy(82);
cas22a2(i)=energy(83);
cas23a2(i)=energy(84);
cas24a2(i)=energy(85);
cas25a2(i)=energy(86);
cas26a2(i)=energy(87);
cas27a2(i)=energy(88);

table,r(i),cas61a1(i),cas62a1(i),cas63a1(i),cas64a1(i),cas65a1(i),cas66a1(i),cas67a1(i);DIGITS,9;
save,casscf-6a1.tab
table,r(i),cas61b1(i),cas62b1(i),cas63b1(i),cas64b1(i),cas65b1(i),cas66b1(i);DIGITS,8;
save,casscf-6b1.tab
table,r(i),cas61b2(i),cas62b2(i),cas63b2(i),cas64b2(i),cas65b2(i),cas66b2(i);DIGITS,8;
save,casscf-6b2.tab
table,r(i),cas61a2(i),cas62a2(i),cas63a2(i),cas64a2(i),cas65a2(i),cas66a2(i),cas67a2(i);DIGITS,9;
save,casscf-6a2.tab
table,r(i),cas41a1(i),cas42a1(i),cas43a1(i),cas44a1(i),cas45a1(i),cas46a1(i),cas47a1(i),cas48a1(i);DIGITS,10;
save,casscf-4a1.tab
table,r(i),cas41b1(i),cas42b1(i),cas43b1(i),cas44b1(i),cas45b1(i),cas46b1(i),cas47b1(i),cas48b1(i);DIGITS,10;
save,casscf-4b1.tab
table,r(i),cas41b2(i),cas42b2(i),cas43b2(i),cas44b2(i),cas45b2(i),cas46b2(i),cas47b2(i),cas48b2(i);DIGITS,10;
save,casscf-4b2.tab
table,r(i),cas41a2(i),cas42a2(i),cas43a2(i),cas44a2(i),cas45a2(i),cas46a2(i),cas47a2(i),cas48a2(i);DIGITS,10;
save,casscf-4a2.tab
table,r(i),cas21a1(i),cas22a1(i),cas23a1(i),cas24a1(i),cas25a1(i),cas26a1(i),cas27a1(i);DIGITS,9;
save,casscf-2a1.tab
table,r(i),cas21b1(i),cas22b1(i),cas23b1(i),cas24b1(i),cas25b1(i),cas26b1(i),cas27b1(i),cas28b1(i);DIGITS,10;
save,casscf-2b1.tab
table,r(i),cas21b2(i),cas22b2(i),cas23b2(i),cas24b2(i),cas25b2(i),cas26b2(i),cas27b2(i),cas28b2(i);DIGITS,10;
save,casscf-2b2.tab
table,r(i),cas21a2(i),cas22a2(i),cas23a2(i),cas24a2(i),cas25a2(i),cas26a2(i),cas27a2(i);DIGITS,9;
save,casscf-2a2.tab
enddo

table,r,cas61a1,cas62a1,cas63a1,cas64a1,cas65a1,cas66a1,cas67a1;DIGITS,9;
table,r,cas61b1,cas62b1,cas63b1,cas64b1,cas65b1,cas66b1;DIGITS,8;
table,r,cas61b2,cas62b2,cas63b2,cas64b2,cas65b2,cas66b2;DIGITS,8;
table,r,cas61a2,cas62a2,cas63a2,cas64a2,cas65a2,cas66a2,cas67a2;DIGITS,9;
table,r,cas41a1,cas42a1,cas43a1,cas44a1,cas45a1,cas46a1,cas47a1,cas48a1;DIGITS,10;
table,r,cas41b1,cas42b1,cas43b1,cas44b1,cas45b1,cas46b1,cas47b1,cas48b1;DIGITS,10;
table,r,cas41b2,cas42b2,cas43b2,cas44b2,cas45b2,cas46b2,cas47b2,cas48b2;DIGITS,10;
table,r,cas41a2,cas42a2,cas43a2,cas44a2,cas45a2,cas46a2,cas47a2,cas48a2;DIGITS,10;
table,r,cas21a1,cas22a1,cas23a1,cas24a1,cas25a1,cas26a1,cas27a1;DIGITS,9;
table,r,cas21b1,cas22b1,cas23b1,cas24b1,cas25b1,cas26b1,cas27b1,cas28b1;DIGITS,10;
table,r,cas21b2,cas22b2,cas23b2,cas24b2,cas25b2,cas26b2,cas27b2,cas28b2;DIGITS,10;
table,r,cas21a2,cas22a2,cas23a2,cas24a2,cas25a2,cas26a2,cas27a2;DIGITS,9;
---

And other suggestions may help to solve the problem will be appreciated.

best regard

-kai

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