Adanimehs project

ADANIMEHS 

ADap­tive ANaly­sis of Inter­Mol­e­c­u­lar Ener­gy Hyper­Sur­faces

(Last update: 8.09.2007)

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Adanimehs — a pro­gram for effi­cient quan­tum chem­i­cal explo­ration of poten­tial ener­gy sur­faces (PES) of struc­tural­ly non-rigid mol­e­c­u­lar com­plex­es, approx­i­ma­tion or inter­po­la­tion of PES with a mod­el con­tin­u­ous func­tion, and esti­ma­tion of ther­mo­dy­nam­ic para­me­ters of the com­plex using the semi-clas­si­cal Monte-Car­lo cal­cu­la­tions.

In com­par­i­son with oth­er tools, Adanimehs has two cru­cial advan­tages:

• Ab ini­tio explo­ration of full (mul­ti­di­men­sion­al) inter­mol­e­c­u­lar PES instead of loca­tion of select­ed sta­tion­ary points only. 
• Cal­cu­la­tion of ther­mo­dy­nam­ic prop­er­ties in the approx­i­ma­tion high­er than the usu­al­ly employed RRHO mod­el. It allows obtain­ing the high-accu­rate val­ues of equi­lib­ri­um con­stants and con­cen­tra­tions for weak­ly bound sys­tems like van-der-Waals and H-bond­ed com­plex­es or clus­ters.

Down­load the cur­rent ver­sion of Adanimehs (zipped Win32 exe­cutable Adanimehs.exe, Buid num­ber 499) 

• Impor­tant notice: Adanimehs is a research soft­ware under devel­op­ment and dis­trib­uted on “as is” basis. There are no war­ran­ty that it is free of unde­tect­ed bugs and mis­takes. Please refer the revi­sion his­to­ry for the bugs cor­rect­ed in pre­vi­ous ver­sions. We should appre­ci­ate receiv­ing any com­ments, advices, bug reports, and the requests for fur­ther improve­ments.

Instruc­tion on instal­la­tion

Short Man­u­al (key­words and input file com­pi­la­tion)

Some recent results — 5D/6D PES’s and TD func­tions beyond the har­mon­ic approx­i­ma­tion (Input and out­put files are com­pressed with RAR):

• Water dimer (H₂O)₂
  • 6D PES at MP2/6–311++G(2d,2p) (182250 points, 4050 unique) 
  • 6D PES at MP2/6–311++G(3df,3p) (289575 points, 11550 unique) 
  • PES sec­tions through glob­al min­i­mum point
    (sol­id line — inter­po­lat­ed PES, dashed — PES approx­i­ma­tion using the four-com­po­nent ESP+EX+DISP+POL mod­el poten­tial)
  • Equi­lib­ri­um con­stant in range T=200–400 K (in com­par­i­son with RRHO results) 
  • TD func­tions at T=200–400 K
  • Com­par­i­son with exper­i­ment and oth­er cal­cu­la­tion meth­ods

   

• H₂O-HF com­plex
  • 5D PES at MP2/6–311++G(2df,2p)5D PES at MP2/6–311++G(2df,2p) (468180 points, 67560 unique) 
  • PES sec­tions through glob­al min­i­mum point  
  • 2D PES sec­tion through GM point (right axis — inter­atom­ic dis­tance, A; left axis — angle X-O-F, deg (OX-bisec­tor HOH)) 
  • Com­par­i­son with exper­i­ment

   

• H₂O-HO com­plex
  • 5D PES at UMP2/6–311++G(2d,2p) (149058 points, 18612 unique)
  • TD func­tions at T=200–400 K

   

• H₂O-O₂ com­plex
  • 5D PES at UMP2/6–311++G(2df,2p) (115934 points, 7364 unique)
  • TD func­tions at T=200–400 K
  • Com­par­i­son with results of oth­er meth­ods

   

• H₂O-F₂ com­plex
  • 5D PES at UMP2/6–311++G(2df,2p) (444771 points, 32319 unique)
  • TD func­tions at T=200–400 K

   

• H₂O-Cl₂ com­plex
  • 5D PES at UMP2/6–311++G(2df,2p) (421362 points, 30618 unique)

   

• H₂O-O₃ com­plex
  • 6D PES at MP2/6–311++G(2d,2p) (315900 points, 14016 unique)

   

• H₂O-SO₂ com­plex
  • 6D PES at MP2/6–311++G(2d,2p) (236925 points, 9672 unique)

 

Please send your com­ments on Adanimehs to: ignatov@ichem.unn.ru